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MMsINC code: MMs01533156

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

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)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.485 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.45967	SlogP: -0.7224	Reactive groups: 0

Topological Properties
Globularity: 0.115071	Sterimol/B1: 2.56588	Sterimol/B2: 3.70053	Sterimol/B3: 4.1691
Sterimol/B4: 7.33954	Sterimol/L: 13.7498

Surface and Volume Properties
Accessible surface: 452.48	Positive charged surface: 247.759	Negative charged surface: 204.721	Volume: 233.625
Hydrophobic surface: 271.588	Hydrophilic surface: 180.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01533155
ENAMINE-ZINC04200399