MMsINC Database Search


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MMsINC code: MMs00629255

Type: Neutral
Formula: C₁₅H₁₅ClO₂

SMILES:

Clc1cc(ccc1OCc1ccc(cc1)C)CO

InChI:

InChI=1/C15H15ClO2/c1-11-2-4-12(5-3-11)10-18-15-7-6-13(9-17)8-14(15)16/h2-8,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9858 kcal/mol

Physical Properties
Molecular Weight: 262.736 g/mol	logS: -4.18239	SlogP: 4.25252	Reactive groups: 0

Topological Properties
Globularity: 0.052461	Sterimol/B1: 3.57424	Sterimol/B2: 3.72347	Sterimol/B3: 3.8854
Sterimol/B4: 4.68058	Sterimol/L: 16.8394

Surface and Volume Properties
Accessible surface: 515.963	Positive charged surface: 284.266	Negative charged surface: 231.697	Volume: 252.25
Hydrophobic surface: 448.978	Hydrophilic surface: 66.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.