MMsINC Database Search


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MMsINC code: MMs02874148

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCc1cc(ccc1)-c1ccccc1CCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6969 kcal/mol

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

Topological Properties
Globularity: 0.199092	Sterimol/B1: 3.21964	Sterimol/B2: 3.28151	Sterimol/B3: 4.75175
Sterimol/B4: 8.699	Sterimol/L: 12.3792

Surface and Volume Properties
Accessible surface: 486.362	Positive charged surface: 323.925	Negative charged surface: 159.912	Volume: 254.25
Hydrophobic surface: 370.498	Hydrophilic surface: 115.864

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.