MMsINC Database Search


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MMsINC code: MMs02695916

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C16H14O2/c1-13-6-5-9-15(12-13)18-16(17)11-10-14-7-3-2-4-8-14/h2-12H,1H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5264 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -4.47868	SlogP: 3.61382	Reactive groups: 0

Topological Properties
Globularity: 0.0450807	Sterimol/B1: 2.21473	Sterimol/B2: 2.6193	Sterimol/B3: 3.95875
Sterimol/B4: 6.07135	Sterimol/L: 16.4155

Surface and Volume Properties
Accessible surface: 499.515	Positive charged surface: 264.63	Negative charged surface: 234.884	Volume: 245.75
Hydrophobic surface: 462.427	Hydrophilic surface: 37.088

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.