MMsINC Database Search


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MMsINC code: MMs00628732

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccccc1OCC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C15H13ClO3/c1-18-12-6-4-5-11(9-12)14(17)10-19-15-8-3-2-7-13(15)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0117 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.31918	SlogP: 3.6103	Reactive groups: 0

Topological Properties
Globularity: 0.00550207	Sterimol/B1: 2.37416	Sterimol/B2: 2.37682	Sterimol/B3: 4.67659
Sterimol/B4: 4.67732	Sterimol/L: 17.0171

Surface and Volume Properties
Accessible surface: 507.985	Positive charged surface: 273.751	Negative charged surface: 234.234	Volume: 255.875
Hydrophobic surface: 459.715	Hydrophilic surface: 48.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.