MMsINC Database Search


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MMsINC code: MMs02983284

Type: Neutral
Formula: C₂₀H₁₂O₂

SMILES:

O=C1/C(/c2c(cccc2)C1=O)=C/c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H12O2/c21-19-17-8-4-3-7-16(17)18(20(19)22)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-12H/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.158 kcal/mol

Physical Properties
Molecular Weight: 284.314 g/mol	logS: -6.30473	SlogP: 4.1458	Reactive groups: 1

Topological Properties
Globularity: 0.0926661	Sterimol/B1: 3.22182	Sterimol/B2: 3.34239	Sterimol/B3: 4.08483
Sterimol/B4: 5.82309	Sterimol/L: 14.2399

Surface and Volume Properties
Accessible surface: 488.352	Positive charged surface: 237.828	Negative charged surface: 244.016	Volume: 271.625
Hydrophobic surface: 390.9	Hydrophilic surface: 97.452

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.