MMsINC Database Search


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MMsINC code: MMs02875493

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCc1ccc(cc1)-c1cc(ccc1)CCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2691 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.61654	SlogP: 3.03717	Reactive groups: 0

Topological Properties
Globularity: 0.0305782	Sterimol/B1: 2.54118	Sterimol/B2: 2.95859	Sterimol/B3: 3.08911
Sterimol/B4: 6.92201	Sterimol/L: 16.0987

Surface and Volume Properties
Accessible surface: 510.754	Positive charged surface: 318.752	Negative charged surface: 180.93	Volume: 253.625
Hydrophobic surface: 392.811	Hydrophilic surface: 117.943

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.