MMsINC Database Search


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MMsINC code: MMs01379749

Type: Ionized
Formula: C₉H₈ClO₄-

SMILES:

Clc1cc(cc(OCC)c1O)C(=O)[O-]

InChI:

InChI=1/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5375 kcal/mol

Physical Properties
Molecular Weight: 215.612 g/mol	logS: -2.36466	SlogP: 0.8078	Reactive groups: 0

Topological Properties
Globularity: 0.0215276	Sterimol/B1: 2.38369	Sterimol/B2: 2.38545	Sterimol/B3: 4.65435
Sterimol/B4: 5.49722	Sterimol/L: 11.6839

Surface and Volume Properties
Accessible surface: 391.128	Positive charged surface: 185.031	Negative charged surface: 206.097	Volume: 181.625
Hydrophobic surface: 241.607	Hydrophilic surface: 149.521

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:

MMs01379748
ENAMINE-ZINC03335916