MMsINC Database Search


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MMsINC code: MMs02093316

Type: Ionized
Formula: C₈H₇ClNO₂-

SMILES:

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

InChI:

InChI=1/C8H8ClNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7906 kcal/mol

Physical Properties
Molecular Weight: 184.602 g/mol	logS: -2.04038	SlogP: 0.1852	Reactive groups: 0

Topological Properties
Globularity: 0.128229	Sterimol/B1: 2.51034	Sterimol/B2: 3.26995	Sterimol/B3: 4.07387
Sterimol/B4: 5.12599	Sterimol/L: 11.0391

Surface and Volume Properties
Accessible surface: 350.685	Positive charged surface: 139.185	Negative charged surface: 211.499	Volume: 159.625
Hydrophobic surface: 216.157	Hydrophilic surface: 134.528

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

MMs02093315
KEYORGANICS-ZINC00169997