MMsINC Database Search


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MMsINC code: MMs02521774

Type: Ionized
Formula: C₉H₈ClO₄-

SMILES:

Clc1cc(CO)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3058 kcal/mol

Physical Properties
Molecular Weight: 215.612 g/mol	logS: -2.19686	SlogP: 0.2274	Reactive groups: 0

Topological Properties
Globularity: 0.0480233	Sterimol/B1: 2.55936	Sterimol/B2: 2.95338	Sterimol/B3: 2.95353
Sterimol/B4: 7.26439	Sterimol/L: 12.18

Surface and Volume Properties
Accessible surface: 397.58	Positive charged surface: 189.298	Negative charged surface: 208.282	Volume: 180.375
Hydrophobic surface: 243.311	Hydrophilic surface: 154.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02521773
NIH-ZINC00469963