MMsINC Database Search


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MMsINC code: MMs01727997

Type: Neutral
Formula: C₁₅H₁₅ClO

SMILES:

ClCCOC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15ClO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.427 kcal/mol

Physical Properties
Molecular Weight: 246.737 g/mol	logS: -4.03426	SlogP: 4.1269	Reactive groups: 1

Topological Properties
Globularity: 0.300153	Sterimol/B1: 3.45211	Sterimol/B2: 4.17034	Sterimol/B3: 4.98541
Sterimol/B4: 7.00145	Sterimol/L: 11.0612

Surface and Volume Properties
Accessible surface: 484.105	Positive charged surface: 261.674	Negative charged surface: 222.431	Volume: 248.25
Hydrophobic surface: 416.848	Hydrophilic surface: 67.257

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.