MMsINC Database Search


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MMsINC code: MMs01277876

Type: Ionized
Formula: C₁₈H₁₂ClFNO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4016 kcal/mol

Physical Properties
Molecular Weight: 328.75 g/mol	logS: -6.03378	SlogP: 3.29509	Reactive groups: 0

Topological Properties
Globularity: 0.15372	Sterimol/B1: 3.54382	Sterimol/B2: 3.6752	Sterimol/B3: 4.15201
Sterimol/B4: 9.84055	Sterimol/L: 12.4751

Surface and Volume Properties
Accessible surface: 514.917	Positive charged surface: 224.685	Negative charged surface: 286.61	Volume: 289.375
Hydrophobic surface: 430.507	Hydrophilic surface: 84.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01277875
ENAMINE-ZINC02654599