MMsINC Database Search


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MMsINC code: MMs00001939

Type: Ionized
Formula: C₈H₇ClNO₂-

SMILES:

Clc1ccccc1C(N)C(=O)[O-]

InChI:

InChI=1/C8H8ClNO2/c9-6-4-2-1-3-5(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)=54.5447 kcal/mol

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

Topological Properties
Globularity: 0.13413	Sterimol/B1: 2.51823	Sterimol/B2: 3.32503	Sterimol/B3: 3.91313
Sterimol/B4: 6.36436	Sterimol/L: 9.84784

Surface and Volume Properties
Accessible surface: 352.199	Positive charged surface: 144.435	Negative charged surface: 207.765	Volume: 159.5
Hydrophobic surface: 220.954	Hydrophilic surface: 131.245

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:

MMs00001938
ACDBLOCKS-ZINC04204147