MMsINC Database Search


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MMsINC code: MMs01225799

Type: Tautomer
Formula: C₉H₈ClO₃-

SMILES:

Clc1ccc(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9801 kcal/mol

Physical Properties
Molecular Weight: 199.613 g/mol	logS: -2.75305	SlogP: 0.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0994625	Sterimol/B1: 2.36953	Sterimol/B2: 2.81176	Sterimol/B3: 4.64417
Sterimol/B4: 4.72089	Sterimol/L: 12.7403

Surface and Volume Properties
Accessible surface: 385.53	Positive charged surface: 162.707	Negative charged surface: 222.823	Volume: 172.375
Hydrophobic surface: 274.451	Hydrophilic surface: 111.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01225798
ENAMINE-ZINC00155444