MMsINC Database Search


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MMsINC code: MMs01206256

Type: Neutral
Formula: C₂₁H₂₇FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)N1CCOCC1

InChI:

InChI=1/C21H27FN2O4/c1-15-6-8-21(9-7-15)24(19(25)16-2-4-17(22)5-3-16)18(14-28-21)20(26)23-10-12-27-13-11-23/h2-5,15,18H,6-14H2,1H3/t15-,18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.165 kcal/mol

Physical Properties
Molecular Weight: 390.455 g/mol	logS: -4.41186	SlogP: 2.4319	Reactive groups: 0

Topological Properties
Globularity: 0.139487	Sterimol/B1: 3.47633	Sterimol/B2: 4.25296	Sterimol/B3: 4.84244
Sterimol/B4: 8.12479	Sterimol/L: 14.4143

Surface and Volume Properties
Accessible surface: 601.532	Positive charged surface: 422.282	Negative charged surface: 179.25	Volume: 363.125
Hydrophobic surface: 530.501	Hydrophilic surface: 71.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.