MMsINC Database Search


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MMsINC code: MMs03890330

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1C(O)=C(c2c(cccc2)C1=O)\C=N\c1ccc(O)cc1

InChI:

InChI=1/C16H11NO4/c18-11-7-5-10(6-8-11)17-9-14-12-3-1-2-4-13(12)15(19)21-16(14)20/h1-9,18,20H/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0963 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.0439	SlogP: 3.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0238838	Sterimol/B1: 2.56233	Sterimol/B2: 2.70834	Sterimol/B3: 2.95811
Sterimol/B4: 7.36594	Sterimol/L: 15.4349

Surface and Volume Properties
Accessible surface: 502.23	Positive charged surface: 281.702	Negative charged surface: 220.527	Volume: 253.625
Hydrophobic surface: 336.7	Hydrophilic surface: 165.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.