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MMsINC code: MMs01533153

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O1CCC2(NC(=O)N(CC(O)=O)C2=O)c2c1cccc2

InChI:

InChI=1/C13H12N2O5/c16-10(17)7-15-11(18)13(14-12(15)19)5-6-20-9-4-2-1-3-8(9)13/h1-4H,5-7H2,(H,14,19)(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2325 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.19922	SlogP: 0.6123	Reactive groups: 0

Topological Properties
Globularity: 0.180885	Sterimol/B1: 2.48896	Sterimol/B2: 3.71109	Sterimol/B3: 3.89517
Sterimol/B4: 7.28453	Sterimol/L: 12.3863

Surface and Volume Properties
Accessible surface: 448.194	Positive charged surface: 272.79	Negative charged surface: 175.404	Volume: 232.125
Hydrophobic surface: 258.536	Hydrophilic surface: 189.658

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01533154
ENAMINE-ZINC04200398