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MMsINC code: MMs03786058

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O1C2C=CC1C(C(O)=O)C2C(=O)Nc1cc2c(nccc2)cc1

InChI:

InChI=1/C17H14N2O4/c20-16(14-12-5-6-13(23-12)15(14)17(21)22)19-10-3-4-11-9(8-10)2-1-7-18-11/h1-8,12-15H,(H,19,20)(H,21,22)/t12-,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9047 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -2.63045	SlogP: 1.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0725925	Sterimol/B1: 2.84	Sterimol/B2: 3.96338	Sterimol/B3: 4.12251
Sterimol/B4: 6.22441	Sterimol/L: 15.0009

Surface and Volume Properties
Accessible surface: 518.447	Positive charged surface: 316.129	Negative charged surface: 196.748	Volume: 277.125
Hydrophobic surface: 321.144	Hydrophilic surface: 197.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03786059
PUBCHEM-ZINC06534126