MMsINC Database Search


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MMsINC code: MMs00011924

Type: Neutral
Formula: C₁₆H₈O₂

SMILES:

O=C1c2c3c(cccc3cc3c2cccc3)C1=O

InChI:

InChI=1/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.735 kcal/mol

Physical Properties
Molecular Weight: 232.238 g/mol	logS: -5.8993	SlogP: 3.372	Reactive groups: 0

Topological Properties
Globularity: 2.10546e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10037	Sterimol/B3: 3.79061
Sterimol/B4: 5.89209	Sterimol/L: 12.1735

Surface and Volume Properties
Accessible surface: 417.037	Positive charged surface: 187.883	Negative charged surface: 207.011	Volume: 217.25
Hydrophobic surface: 325.489	Hydrophilic surface: 91.548

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.