MMsINC Database Search


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MMsINC code: MMs03003381

Type: Neutral
Formula: C₁₁H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)NCCOC(=O)C

InChI:

InChI=1/C11H12ClNO3/c1-8(14)16-7-6-13-11(15)9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2378 kcal/mol

Physical Properties
Molecular Weight: 241.674 g/mol	logS: -2.68083	SlogP: 1.6329	Reactive groups: 0

Topological Properties
Globularity: 0.0477815	Sterimol/B1: 2.50626	Sterimol/B2: 2.62188	Sterimol/B3: 3.86425
Sterimol/B4: 6.08862	Sterimol/L: 14.5211

Surface and Volume Properties
Accessible surface: 468.595	Positive charged surface: 254.326	Negative charged surface: 214.269	Volume: 217.375
Hydrophobic surface: 383.519	Hydrophilic surface: 85.076

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.