MMsINC Database Search


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MMsINC code: MMs01881368

Type: Ionized
Formula: C₁₁H₈ClO₃-

SMILES:

Clc1cc2c(occ2CC(=O)[O-])cc1C

InChI:

InChI=1/C11H9ClO3/c1-6-2-10-8(4-9(6)12)7(5-15-10)3-11(13)14/h2,4-5H,3H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.128 kcal/mol

Physical Properties
Molecular Weight: 223.635 g/mol	logS: -4.01629	SlogP: 1.68699	Reactive groups: 0

Topological Properties
Globularity: 0.0504896	Sterimol/B1: 2.93861	Sterimol/B2: 3.2806	Sterimol/B3: 4.25174
Sterimol/B4: 4.72004	Sterimol/L: 11.7453

Surface and Volume Properties
Accessible surface: 399.228	Positive charged surface: 164.956	Negative charged surface: 229.541	Volume: 194.125
Hydrophobic surface: 302.996	Hydrophilic surface: 96.232

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01881367
IBS-ZINC04137160