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MMsINC code: MMs01780828

Type: Neutral
Formula: C₁₆H₁₀O₃

SMILES:

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

InChI:

InChI=1/C16H10O3/c17-9-3-5-12-10-19-14-8-7-11-4-1-2-6-13(11)15(14)16(12)18/h1-10H/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9302 kcal/mol

Physical Properties
Molecular Weight: 250.253 g/mol	logS: -4.90763	SlogP: 3.0539	Reactive groups: 1

Topological Properties
Globularity: 2.35793e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10292	Sterimol/B3: 3.42323
Sterimol/B4: 6.31685	Sterimol/L: 15.3815

Surface and Volume Properties
Accessible surface: 453.911	Positive charged surface: 217.661	Negative charged surface: 225.179	Volume: 231.375
Hydrophobic surface: 358.541	Hydrophilic surface: 95.37

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.