MMsINC Database Search


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MMsINC code: MMs02287317

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

OCC(CO)(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.896 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -2.53185	SlogP: 1.9573	Reactive groups: 0

Topological Properties
Globularity: 0.311308	Sterimol/B1: 2.93241	Sterimol/B2: 3.49959	Sterimol/B3: 5.41943
Sterimol/B4: 5.88064	Sterimol/L: 12.0749

Surface and Volume Properties
Accessible surface: 431.629	Positive charged surface: 284.818	Negative charged surface: 146.811	Volume: 234.5
Hydrophobic surface: 355.116	Hydrophilic surface: 76.513

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.