MMsINC Database Search


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MMsINC code: MMs02357616

Type: Ionized
Formula: C₁₄H₁₁ClNO₂-

SMILES:

Clc1ccc(NC(C(=O)[O-])c2ccccc2)cc1

InChI:

InChI=1/C14H12ClNO2/c15-11-6-8-12(9-7-11)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6077 kcal/mol

Physical Properties
Molecular Weight: 260.7 g/mol	logS: -3.93982	SlogP: 2.3386	Reactive groups: 0

Topological Properties
Globularity: 0.119852	Sterimol/B1: 3.30388	Sterimol/B2: 3.42748	Sterimol/B3: 5.00281
Sterimol/B4: 5.4349	Sterimol/L: 15.2627

Surface and Volume Properties
Accessible surface: 474.159	Positive charged surface: 197.184	Negative charged surface: 276.975	Volume: 240.75
Hydrophobic surface: 391.501	Hydrophilic surface: 82.658

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

search links for this molecule:

Parent related molecule:

MMs02357615
NCID-ZINC01735803