MMsINC Database Search


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MMsINC code: MMs02879291

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=C(CC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C17H18O/c1-2-16(18)13-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9154 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -3.48477	SlogP: 4.1877	Reactive groups: 1

Topological Properties
Globularity: 0.215748	Sterimol/B1: 2.94026	Sterimol/B2: 3.71375	Sterimol/B3: 4.0098
Sterimol/B4: 7.71422	Sterimol/L: 13.6675

Surface and Volume Properties
Accessible surface: 483.671	Positive charged surface: 303.069	Negative charged surface: 180.602	Volume: 257.5
Hydrophobic surface: 447.019	Hydrophilic surface: 36.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.