MMsINC Database Search


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MMsINC code: MMs00001768

Type: Ionized
Formula: C₁₀H₇ClNO₂-

SMILES:

Clc1ccc2c([nH]c(c2)C(=O)[O-])c1C

InChI:

InChI=1/C10H8ClNO2/c1-5-7(11)3-2-6-4-8(10(13)14)12-9(5)6/h2-4,12H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4493 kcal/mol

Physical Properties
Molecular Weight: 208.624 g/mol	logS: -2.95231	SlogP: 1.49322	Reactive groups: 0

Topological Properties
Globularity: 0.013941	Sterimol/B1: 2.14645	Sterimol/B2: 2.37862	Sterimol/B3: 2.3789
Sterimol/B4: 6.75218	Sterimol/L: 12.4061

Surface and Volume Properties
Accessible surface: 374.42	Positive charged surface: 146.617	Negative charged surface: 222.26	Volume: 180
Hydrophobic surface: 263.009	Hydrophilic surface: 111.411

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:

MMs00001767
ACDBLOCKS-ZINC03748655