MMsINC Database Search


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MMsINC code: MMs02756284

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

O1C\C(=C\c2ccccc2)\C(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C20H14O2/c21-20-16(12-14-6-2-1-3-7-14)13-22-18-11-10-15-8-4-5-9-17(15)19(18)20/h1-12H,13H2/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.081 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.0502	SlogP: 4.4985	Reactive groups: 1

Topological Properties
Globularity: 0.0474032	Sterimol/B1: 2.48187	Sterimol/B2: 3.03515	Sterimol/B3: 3.55886
Sterimol/B4: 7.51009	Sterimol/L: 14.2332

Surface and Volume Properties
Accessible surface: 503.165	Positive charged surface: 279.038	Negative charged surface: 213.602	Volume: 279.5
Hydrophobic surface: 462.721	Hydrophilic surface: 40.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.