MMsINC Database Search


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MMsINC code: MMs02448697

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

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

InChI:

InChI=1/C16H14O/c1-13(12-14-8-4-2-5-9-14)16(17)15-10-6-3-7-11-15/h2-12H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4398 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -3.98046	SlogP: 3.9728	Reactive groups: 1

Topological Properties
Globularity: 0.0224777	Sterimol/B1: 2.1332	Sterimol/B2: 3.20788	Sterimol/B3: 3.3828
Sterimol/B4: 4.85659	Sterimol/L: 14.5983

Surface and Volume Properties
Accessible surface: 445.461	Positive charged surface: 232.323	Negative charged surface: 213.138	Volume: 233.25
Hydrophobic surface: 411.491	Hydrophilic surface: 33.97

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.