MMsINC Database Search


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MMsINC code: MMs02176440

Type: Neutral
Formula: C₂₀H₁₄O₂

SMILES:

O=C(C(=O)c1ccccc1)c1c2c3c(CCc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.854 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -6.51272	SlogP: 4.00394	Reactive groups: 1

Topological Properties
Globularity: 0.0875166	Sterimol/B1: 2.5978	Sterimol/B2: 4.92657	Sterimol/B3: 4.93482
Sterimol/B4: 5.51541	Sterimol/L: 15.0879

Surface and Volume Properties
Accessible surface: 512.177	Positive charged surface: 270.269	Negative charged surface: 232.372	Volume: 279.125
Hydrophobic surface: 456.708	Hydrophilic surface: 55.469

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.