MMsINC Database Search


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MMsINC code: MMs00853882

Type: Ionized
Formula: C₉H₈ClO₄-

SMILES:

Clc1cc(ccc1OCC(=O)[O-])CO

InChI:

InChI=1/C9H9ClO4/c10-7-3-6(4-11)1-2-8(7)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)=50.9183 kcal/mol

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

Topological Properties
Globularity: 0.0307072	Sterimol/B1: 2.51303	Sterimol/B2: 2.93762	Sterimol/B3: 2.96726
Sterimol/B4: 6.29574	Sterimol/L: 13.3198

Surface and Volume Properties
Accessible surface: 400.98	Positive charged surface: 193.118	Negative charged surface: 207.862	Volume: 182.25
Hydrophobic surface: 241.259	Hydrophilic surface: 159.721

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:

MMs00853881
CHEMDIV-ZINC00479310