MMsINC Database Search


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MMsINC code: MMs02874675

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCc1ccccc1-c1cc(ccc1)CCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7079 kcal/mol

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

Topological Properties
Globularity: 0.129403	Sterimol/B1: 3.00553	Sterimol/B2: 3.67707	Sterimol/B3: 3.69772
Sterimol/B4: 6.689	Sterimol/L: 14.2699

Surface and Volume Properties
Accessible surface: 498.992	Positive charged surface: 326.225	Negative charged surface: 168.583	Volume: 252.75
Hydrophobic surface: 389.741	Hydrophilic surface: 109.251

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.