MMsINC Database Search


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MMsINC code: MMs01535143

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)N(C=C1)Cc1ccccc1

InChI:

InChI=1/C13H12N2O4/c16-11-6-7-14(8-10-4-2-1-3-5-10)13(19)15(11)9-12(17)18/h1-7H,8-9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0182 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -2.22526	SlogP: -0.0192	Reactive groups: 0

Topological Properties
Globularity: 0.113575	Sterimol/B1: 2.73395	Sterimol/B2: 3.3905	Sterimol/B3: 4.55488
Sterimol/B4: 5.49949	Sterimol/L: 13.8054

Surface and Volume Properties
Accessible surface: 462.04	Positive charged surface: 230.539	Negative charged surface: 231.501	Volume: 235.125
Hydrophobic surface: 305.035	Hydrophilic surface: 157.005

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

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:

MMs01535142
ENAMINE-ZINC04218244