MMsINC Database Search


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MMsINC code: MMs02398044

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

O=C(\C=C/c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C16H14O/c1-13(17)7-8-14-9-11-16(12-10-14)15-5-3-2-4-6-15/h2-12H,1H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0459 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.62935	SlogP: 3.9558	Reactive groups: 1

Topological Properties
Globularity: 0.0392096	Sterimol/B1: 2.09194	Sterimol/B2: 2.56834	Sterimol/B3: 3.78047
Sterimol/B4: 6.04639	Sterimol/L: 14.6803

Surface and Volume Properties
Accessible surface: 458.327	Positive charged surface: 239.331	Negative charged surface: 208.305	Volume: 234.25
Hydrophobic surface: 438.383	Hydrophilic surface: 19.944

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.