MMsINC Database Search


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MMsINC code: MMs00051387

Type: Ionized
Formula: C₈H₇ClNO₂-

SMILES:

Clc1cc(cc(C)c1N)C(=O)[O-]

InChI:

InChI=1/C8H8ClNO2/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3H,10H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3946 kcal/mol

Physical Properties
Molecular Weight: 184.602 g/mol	logS: -2.23037	SlogP: 0.59412	Reactive groups: 0

Topological Properties
Globularity: 0.0182529	Sterimol/B1: 2.3792	Sterimol/B2: 2.38031	Sterimol/B3: 2.49494
Sterimol/B4: 7.10172	Sterimol/L: 10.262

Surface and Volume Properties
Accessible surface: 345.854	Positive charged surface: 151.524	Negative charged surface: 194.33	Volume: 158.625
Hydrophobic surface: 211.704	Hydrophilic surface: 134.15

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:

MMs00051386
APOLLO-ZINC02243830