MMsINC Database Search


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MMsINC code: MMs02317727

Type: Neutral
Formula: C₁₅H₁₃ClO₂

SMILES:

Clc1cc(ccc1OC(=O)CC)-c1ccccc1

InChI:

InChI=1/C15H13ClO2/c1-2-15(17)18-14-9-8-12(10-13(14)16)11-6-4-3-5-7-11/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0975 kcal/mol

Physical Properties
Molecular Weight: 260.72 g/mol	logS: -5.10084	SlogP: 4.3224	Reactive groups: 0

Topological Properties
Globularity: 0.0340625	Sterimol/B1: 2.15312	Sterimol/B2: 3.68918	Sterimol/B3: 4.02627
Sterimol/B4: 4.67905	Sterimol/L: 16.3584

Surface and Volume Properties
Accessible surface: 492.447	Positive charged surface: 233.256	Negative charged surface: 247.541	Volume: 247.75
Hydrophobic surface: 442.107	Hydrophilic surface: 50.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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.