MMsINC Database Search


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MMsINC code: MMs03480688

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O=C1C=Cc2c(ccc3c4c(ccc23)/C(=N/OC)/CC4)C1=O

InChI:

InChI=1/C18H13NO3/c1-22-19-16-8-6-12-10-3-5-15-13(7-9-17(20)18(15)21)11(10)2-4-14(12)16/h2-5,7,9H,6,8H2,1H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.978 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -5.12549	SlogP: 2.91507	Reactive groups: 1

Topological Properties
Globularity: 0.00938642	Sterimol/B1: 2.37845	Sterimol/B2: 2.3935	Sterimol/B3: 3.02039
Sterimol/B4: 5.83051	Sterimol/L: 17.2093

Surface and Volume Properties
Accessible surface: 514.371	Positive charged surface: 308.611	Negative charged surface: 194.632	Volume: 271.875
Hydrophobic surface: 398.854	Hydrophilic surface: 115.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.