MMsINC Database Search


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MMsINC code: MMs02791601

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

OCc1ccc(cc1)-c1cc(ccc1)CCO

InChI:

InChI=1/C15H16O2/c16-9-8-12-2-1-3-15(10-12)14-6-4-13(11-17)5-7-14/h1-7,10,16-17H,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3566 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.41477	SlogP: 2.64707	Reactive groups: 0

Topological Properties
Globularity: 0.0311521	Sterimol/B1: 2.52422	Sterimol/B2: 2.71193	Sterimol/B3: 2.77065
Sterimol/B4: 6.58656	Sterimol/L: 15.0733

Surface and Volume Properties
Accessible surface: 477.179	Positive charged surface: 289.054	Negative charged surface: 177.054	Volume: 236.5
Hydrophobic surface: 359.724	Hydrophilic surface: 117.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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.