MMsINC Database Search


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MMsINC code: MMs02672509

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCc1cc(ccc1)CCc1cc(ccc1)CO

InChI:

InChI=1/C16H18O2/c17-11-15-5-1-3-13(9-15)7-8-14-4-2-6-16(10-14)12-18/h1-6,9-10,17-18H,7-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1006 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.41822	SlogP: 2.98914	Reactive groups: 0

Topological Properties
Globularity: 0.0315512	Sterimol/B1: 2.45776	Sterimol/B2: 2.84733	Sterimol/B3: 2.87781
Sterimol/B4: 6.40467	Sterimol/L: 14.2777

Surface and Volume Properties
Accessible surface: 510.357	Positive charged surface: 329.029	Negative charged surface: 181.329	Volume: 254.875
Hydrophobic surface: 382.534	Hydrophilic surface: 127.823

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.