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MMsINC code: MMs00721591

Type: Ionized
Formula: C₁₂H₁₃N₂O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CC(CC(=O)[O-])C

InChI:

InChI=1/C12H14N2O5/c1-8(6-12(16)17)5-11(15)13-9-3-2-4-10(7-9)14(18)19/h2-4,7-8H,5-6H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8239 kcal/mol

Physical Properties
Molecular Weight: 265.245 g/mol	logS: -3.11432	SlogP: 0.6995	Reactive groups: 0

Topological Properties
Globularity: 0.0393108	Sterimol/B1: 2.30985	Sterimol/B2: 3.94722	Sterimol/B3: 4.52056
Sterimol/B4: 5.19816	Sterimol/L: 15.8079

Surface and Volume Properties
Accessible surface: 475.237	Positive charged surface: 223.948	Negative charged surface: 251.289	Volume: 236.125
Hydrophobic surface: 250.26	Hydrophilic surface: 224.977

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00721590
CHEMBRIDGE-ZINC02828420