MMsINC Database Search


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MMsINC code: MMs00057239

Type: Neutral
Formula: C₁₆H₁₄O

SMILES:

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

InChI:

InChI=1/C16H14O/c1-13-7-9-14(10-8-13)11-12-16(17)15-5-3-2-4-6-15/h2-12H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3454 kcal/mol

Physical Properties
Molecular Weight: 222.287 g/mol	logS: -4.43743	SlogP: 3.89112	Reactive groups: 1

Topological Properties
Globularity: 0.00317043	Sterimol/B1: 2.10423	Sterimol/B2: 2.51233	Sterimol/B3: 3.29063
Sterimol/B4: 5.24953	Sterimol/L: 15.8988

Surface and Volume Properties
Accessible surface: 473.901	Positive charged surface: 237.47	Negative charged surface: 236.431	Volume: 239
Hydrophobic surface: 439.058	Hydrophilic surface: 34.843

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.