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IFLAB-ZINC02533566

MMsINC code: MMs01992438

Type: Ionized
Formula: C₂₂H₂₄FN₂O₅+

SMILES:

Fc1cc(ccc1OC)C(=O)C=1C(N(CC[NH+](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/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.441 g/mol	logS: -3.71951	SlogP: 1.3582	Reactive groups: 1

Topological Properties
Globularity: 0.13252	Sterimol/B1: 2.14655	Sterimol/B2: 5.3536	Sterimol/B3: 5.89117
Sterimol/B4: 6.75987	Sterimol/L: 18.3979

Surface and Volume Properties
Accessible surface: 670.697	Positive charged surface: 461.026	Negative charged surface: 209.671	Volume: 387.75
Hydrophobic surface: 457.079	Hydrophilic surface: 213.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01992434
IFLAB-ZINC02533566