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MMsINC code: MMs02441363

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

O(\C(=C/C(=O)c1ccccc1)\c1ccccc1)CC

InChI:

InChI=1/C17H16O2/c1-2-19-17(15-11-7-4-8-12-15)13-16(18)14-9-5-3-6-10-14/h3-13H,2H2,1H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9778 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -4.37713	SlogP: 3.9469	Reactive groups: 1

Topological Properties
Globularity: 0.0634681	Sterimol/B1: 2.44918	Sterimol/B2: 3.20396	Sterimol/B3: 3.21169
Sterimol/B4: 9.80977	Sterimol/L: 13.3574

Surface and Volume Properties
Accessible surface: 512.22	Positive charged surface: 305.303	Negative charged surface: 206.918	Volume: 262.25
Hydrophobic surface: 470.395	Hydrophilic surface: 41.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.