MMsINC Database Search


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MMsINC code: MMs00459528

Type: Neutral
Formula: C₁₆H₈O₃

SMILES:

o1c2c(c3c1cccc3)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H8O3/c17-14-9-5-1-2-6-10(9)15(18)16-13(14)11-7-3-4-8-12(11)19-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.548 kcal/mol

Physical Properties
Molecular Weight: 248.237 g/mol	logS: -5.48325	SlogP: 3.2082	Reactive groups: 0

Topological Properties
Globularity: 8.50447e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0997	Sterimol/B3: 2.91194
Sterimol/B4: 5.81889	Sterimol/L: 14.3749

Surface and Volume Properties
Accessible surface: 432.091	Positive charged surface: 210.776	Negative charged surface: 215.472	Volume: 225.125
Hydrophobic surface: 345.878	Hydrophilic surface: 86.213

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.