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MMsINC code: MMs01301560

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C1Nc2c(cccc2)C1C(=O)C(=O)NC(C(O)=O)C

InChI:

InChI=1/C13H12N2O5/c1-6(13(19)20)14-12(18)10(16)9-7-4-2-3-5-8(7)15-11(9)17/h2-6,9H,1H3,(H,14,18)(H,15,17)(H,19,20)/t6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1275 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.47237	SlogP: -0.1193	Reactive groups: 0

Topological Properties
Globularity: 0.0404096	Sterimol/B1: 2.71701	Sterimol/B2: 3.40218	Sterimol/B3: 3.54435
Sterimol/B4: 5.63447	Sterimol/L: 15.164

Surface and Volume Properties
Accessible surface: 486.507	Positive charged surface: 272.059	Negative charged surface: 214.449	Volume: 236.625
Hydrophobic surface: 239.051	Hydrophilic surface: 247.456

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01301561
ENAMINE-ZINC03191986