MMsINC Database Search


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MMsINC code: MMs01579268

Type: Tautomer
Formula: C₁₁H₁₀ClO₃-

SMILES:

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

InChI:

InChI=1/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7299 kcal/mol

Physical Properties
Molecular Weight: 225.651 g/mol	logS: -2.64598	SlogP: 1.2988	Reactive groups: 0

Topological Properties
Globularity: 0.13656	Sterimol/B1: 2.31246	Sterimol/B2: 2.6938	Sterimol/B3: 4.834
Sterimol/B4: 4.8517	Sterimol/L: 13.5294

Surface and Volume Properties
Accessible surface: 413.861	Positive charged surface: 174.266	Negative charged surface: 239.596	Volume: 200.875
Hydrophobic surface: 280.151	Hydrophilic surface: 133.71

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:

MMs01579267
ENAMINE-ZINC05051389