MMsINC Database Search


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MMsINC code: MMs01277875

Type: Neutral
Formula: C₁₈H₁₃ClFNO₂

SMILES:

Clc1cc2c(nc(C)c(CC(O)=O)c2-c2ccccc2F)cc1

InChI:

InChI=1/C18H13ClFNO2/c1-10-13(9-17(22)23)18(12-4-2-3-5-15(12)20)14-8-11(19)6-7-16(14)21-10/h2-8H,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6701 kcal/mol

Physical Properties
Molecular Weight: 329.758 g/mol	logS: -5.77333	SlogP: 4.62979	Reactive groups: 0

Topological Properties
Globularity: 0.174018	Sterimol/B1: 1.969	Sterimol/B2: 3.52596	Sterimol/B3: 4.07117
Sterimol/B4: 9.92819	Sterimol/L: 12.191

Surface and Volume Properties
Accessible surface: 521.562	Positive charged surface: 250.559	Negative charged surface: 268.218	Volume: 289.875
Hydrophobic surface: 426.827	Hydrophilic surface: 94.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01277876
ENAMINE-ZINC02654599