MMsINC Database Search


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MMsINC code: MMs00837052

Type: Neutral
Formula: C₁₃H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)COC(=O)NC

InChI:

InChI=1/C13H12ClNO3/c1-15-13(16)17-8-11-6-7-12(18-11)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1095 kcal/mol

Physical Properties
Molecular Weight: 265.696 g/mol	logS: -4.48887	SlogP: 3.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0378777	Sterimol/B1: 2.44083	Sterimol/B2: 3.44553	Sterimol/B3: 3.93221
Sterimol/B4: 5.44158	Sterimol/L: 17.2295

Surface and Volume Properties
Accessible surface: 505.329	Positive charged surface: 287.841	Negative charged surface: 217.488	Volume: 240.5
Hydrophobic surface: 417.914	Hydrophilic surface: 87.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.