MMsINC Database Search


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MMsINC code: MMs00939328

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9727 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -3.91338	SlogP: 2.582	Reactive groups: 0

Topological Properties
Globularity: 0.0663294	Sterimol/B1: 2.43295	Sterimol/B2: 3.25122	Sterimol/B3: 4.03621
Sterimol/B4: 4.85209	Sterimol/L: 16.7747

Surface and Volume Properties
Accessible surface: 485.476	Positive charged surface: 216.092	Negative charged surface: 269.383	Volume: 238.625
Hydrophobic surface: 376.285	Hydrophilic surface: 109.191

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:

MMs00939327
CHEMDIV-ZINC04636459