MMsINC Database Search


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MMsINC code: MMs03040587

Type: Neutral
Formula: C₁₃H₁₂ClNO₃

SMILES:

Clc1ccc2c([nH]c(C(OCC)=O)c2C=O)c1C

InChI:

InChI=1/C13H12ClNO3/c1-3-18-13(17)12-9(6-16)8-4-5-10(14)7(2)11(8)15-12/h4-6,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2216 kcal/mol

Physical Properties
Molecular Weight: 265.696 g/mol	logS: -3.43751	SlogP: 3.11892	Reactive groups: 1

Topological Properties
Globularity: 0.0147109	Sterimol/B1: 2.37496	Sterimol/B2: 2.51239	Sterimol/B3: 3.38944
Sterimol/B4: 6.63048	Sterimol/L: 14.7799

Surface and Volume Properties
Accessible surface: 473.61	Positive charged surface: 263.88	Negative charged surface: 203.82	Volume: 236.625
Hydrophobic surface: 348.899	Hydrophilic surface: 124.711

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

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Ions/Tautomers related molecules: no related molecules available.