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MMsINC code: MMs03153943

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

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

InChI:

InChI=1/C18H16O2/c1-2-9-16(17(19)14-10-5-3-6-11-14)18(20)15-12-7-4-8-13-15/h2-8,10-13,19H,1,9H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3529 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.65223	SlogP: 4.4147	Reactive groups: 1

Topological Properties
Globularity: 0.166154	Sterimol/B1: 2.33074	Sterimol/B2: 2.75407	Sterimol/B3: 4.75223
Sterimol/B4: 8.6426	Sterimol/L: 12.2569

Surface and Volume Properties
Accessible surface: 506.619	Positive charged surface: 281.17	Negative charged surface: 225.449	Volume: 272.875
Hydrophobic surface: 405.296	Hydrophilic surface: 101.323

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

MMs03153945
PUBCHEM-ZINC04678648