MMsINC Database Search


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MMsINC code: MMs00810910

Type: Ionized
Formula: C₁₆H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C16H14ClNO3/c17-13-5-1-11(2-6-13)9-15(19)18-14-7-3-12(4-8-14)10-16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3121 kcal/mol

Physical Properties
Molecular Weight: 302.737 g/mol	logS: -4.44195	SlogP: 1.81354	Reactive groups: 0

Topological Properties
Globularity: 0.0858362	Sterimol/B1: 3.23697	Sterimol/B2: 3.65509	Sterimol/B3: 4.4658
Sterimol/B4: 5.04563	Sterimol/L: 16.5329

Surface and Volume Properties
Accessible surface: 537.141	Positive charged surface: 245.577	Negative charged surface: 291.563	Volume: 276.125
Hydrophobic surface: 415.061	Hydrophilic surface: 122.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00810909
CHEMBRIDGE-ZINC04913274