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MMsINC code: MMs03204020

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

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

InChI:

InChI=1/C17H16O2/c1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15/h3-11,18H,1-2H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6407 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.58543	SlogP: 4.08524	Reactive groups: 1

Topological Properties
Globularity: 0.00645538	Sterimol/B1: 2.51448	Sterimol/B2: 2.51963	Sterimol/B3: 2.66401
Sterimol/B4: 5.96833	Sterimol/L: 16.8441

Surface and Volume Properties
Accessible surface: 511.132	Positive charged surface: 282.361	Negative charged surface: 228.77	Volume: 258.5
Hydrophobic surface: 455.224	Hydrophilic surface: 55.908

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

MMs03204022
PUBCHEM-ZINC05116266