MMsINC Database Search


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MMsINC code: MMs03040581

Type: Neutral
Formula: C₁₃H₁₂ClNO₃

SMILES:

Clc1cc(cc2c1[nH]c(C(OCC)=O)c2C=O)C

InChI:

InChI=1/C13H12ClNO3/c1-3-18-13(17)12-9(6-16)8-4-7(2)5-10(14)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)=46.7403 kcal/mol

Physical Properties
Molecular Weight: 265.696 g/mol	logS: -3.75096	SlogP: 3.11892	Reactive groups: 1

Topological Properties
Globularity: 0.0115633	Sterimol/B1: 2.37521	Sterimol/B2: 2.51358	Sterimol/B3: 4.60944
Sterimol/B4: 6.02941	Sterimol/L: 15.2756

Surface and Volume Properties
Accessible surface: 485.726	Positive charged surface: 271.671	Negative charged surface: 208.643	Volume: 239.25
Hydrophobic surface: 356.253	Hydrophilic surface: 129.473

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.