MMsINC Database Search


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MMsINC code: MMs02626315

Type: Ionized
Formula: C₁₅H₁₂ClFNO₂-

SMILES:

Clc1cccc(F)c1Nc1ccc(cc1CC(=O)[O-])C

InChI:

InChI=1/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5599 kcal/mol

Physical Properties
Molecular Weight: 292.717 g/mol	logS: -4.79971	SlogP: 2.82349	Reactive groups: 0

Topological Properties
Globularity: 0.0762077	Sterimol/B1: 2.61707	Sterimol/B2: 3.4677	Sterimol/B3: 3.60093
Sterimol/B4: 7.61622	Sterimol/L: 13.6343

Surface and Volume Properties
Accessible surface: 488.118	Positive charged surface: 231.387	Negative charged surface: 256.731	Volume: 256.625
Hydrophobic surface: 420.527	Hydrophilic surface: 67.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02626314
PUBCHEM-ZINC00007563