MMsINC Database Search


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MMsINC code: MMs02452039

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C(\C(=C/c1ccc(cc1)-c1ccccc1)\C)C

InChI:

InChI=1/C17H16O/c1-13(14(2)18)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2966 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -4.6463	SlogP: 4.3459	Reactive groups: 1

Topological Properties
Globularity: 0.0210233	Sterimol/B1: 2.17326	Sterimol/B2: 3.06826	Sterimol/B3: 3.39187
Sterimol/B4: 5.34868	Sterimol/L: 16.5495

Surface and Volume Properties
Accessible surface: 474.755	Positive charged surface: 239.867	Negative charged surface: 225.571	Volume: 251
Hydrophobic surface: 433.772	Hydrophilic surface: 40.983

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.