MMsINC Database Search


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MMsINC code: MMs03135028

Type: Neutral
Formula: C₁₄H₁₃ClO₂

SMILES:

Clc1cc(OCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C14H13ClO2/c1-16-13-8-7-12(15)9-14(13)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4658 kcal/mol

Physical Properties
Molecular Weight: 248.709 g/mol	logS: -3.98783	SlogP: 4.194	Reactive groups: 0

Topological Properties
Globularity: 0.0820436	Sterimol/B1: 2.50267	Sterimol/B2: 3.61533	Sterimol/B3: 3.61981
Sterimol/B4: 8.67496	Sterimol/L: 13.8386

Surface and Volume Properties
Accessible surface: 487.902	Positive charged surface: 272.153	Negative charged surface: 215.75	Volume: 237.625
Hydrophobic surface: 471.913	Hydrophilic surface: 15.989

Pharmacophoric Properties
Hydrogen bond donors: 0	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.