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MMsINC code: MMs03153945

Type: Tautomer
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)=93.0295 kcal/mol

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

Topological Properties
Globularity: 0.137336	Sterimol/B1: 2.48054	Sterimol/B2: 3.18571	Sterimol/B3: 4.76993
Sterimol/B4: 8.08648	Sterimol/L: 14.4896

Surface and Volume Properties
Accessible surface: 508.411	Positive charged surface: 271.942	Negative charged surface: 236.47	Volume: 271.5
Hydrophobic surface: 403.025	Hydrophilic surface: 105.386

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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Parent related molecule:

MMs03153943
PUBCHEM-ZINC04678648