MMsINC Database Search


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MMsINC code: MMs02193876

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

OCC(C(c1ccccc1)c1ccccc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7593 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -2.73362	SlogP: 2.4193	Reactive groups: 0

Topological Properties
Globularity: 0.261519	Sterimol/B1: 2.097	Sterimol/B2: 3.53598	Sterimol/B3: 4.01365
Sterimol/B4: 6.81133	Sterimol/L: 11.7098

Surface and Volume Properties
Accessible surface: 461.221	Positive charged surface: 322.273	Negative charged surface: 138.948	Volume: 248.875
Hydrophobic surface: 398.771	Hydrophilic surface: 62.45

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.