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MMsINC code: MMs03625981

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

OC(=O)C(NC(=O)\C=C/C(O)=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H14N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-6,8,12,16H,7H2,(H,17,18)(H,19,20)(H,21,22)/b6-5-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0226 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -2.37988	SlogP: 0.92057	Reactive groups: 0

Topological Properties
Globularity: 0.16725	Sterimol/B1: 2.3374	Sterimol/B2: 2.97563	Sterimol/B3: 5.2492
Sterimol/B4: 7.93624	Sterimol/L: 13.2759

Surface and Volume Properties
Accessible surface: 512.365	Positive charged surface: 290.096	Negative charged surface: 219.494	Volume: 269.875
Hydrophobic surface: 271.862	Hydrophilic surface: 240.503

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03625982
PUBCHEM-ZINC06231360