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IFLAB-ZINC02533566

MMsINC code: MMs01992434

Type: Neutral
Formula: C₂₂H₂₃FN₂O₅

SMILES:

Fc1cc(ccc1OC)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C22H23FN2O5/c1-24(2)9-10-25-19(13-5-4-6-15(26)11-13)18(21(28)22(25)29)20(27)14-7-8-17(30-3)16(23)12-14/h4-8,11-12,19,26,28H,9-10H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.719 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.433 g/mol	logS: -3.7439	SlogP: 2.7753	Reactive groups: 1

Topological Properties
Globularity: 0.144505	Sterimol/B1: 2.17156	Sterimol/B2: 5.41412	Sterimol/B3: 6.22375
Sterimol/B4: 6.82624	Sterimol/L: 17.996

Surface and Volume Properties
Accessible surface: 658.497	Positive charged surface: 452.283	Negative charged surface: 206.214	Volume: 383.625
Hydrophobic surface: 488.57	Hydrophilic surface: 169.927

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01992438 IFLAB-ZINC02533566	MMs01992440 IFLAB-ZINC02533566	MMs01992435 IFLAB-ZINC02533566
MMs01992437 IFLAB-ZINC02533566	MMs01992436 IFLAB-ZINC02533566	MMs01992439 IFLAB-ZINC02533566
MMs01992441 IFLAB-ZINC02533566