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MMsINC code: MMs00291851

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

O=C1N(CCCC(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1213 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.89214	SlogP: 2.3006	Reactive groups: 0

Topological Properties
Globularity: 0.0565809	Sterimol/B1: 2.43987	Sterimol/B2: 3.51114	Sterimol/B3: 3.5236
Sterimol/B4: 7.23971	Sterimol/L: 15.0376

Surface and Volume Properties
Accessible surface: 488.783	Positive charged surface: 273.468	Negative charged surface: 204.244	Volume: 256.625
Hydrophobic surface: 329.207	Hydrophilic surface: 159.576

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

MMs00291852
ASINEX-ZINC03884670