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MMsINC code: MMs00715805

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)CCCNC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H12N2O5/c14-10(15)5-2-6-12-11(16)8-3-1-4-9(7-8)13(17)18/h1,3-4,7H,2,5-6H2,(H,12,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9276 kcal/mol

Physical Properties
Molecular Weight: 252.226 g/mol	logS: -2.40077	SlogP: 1.1894	Reactive groups: 0

Topological Properties
Globularity: 0.0101343	Sterimol/B1: 2.37407	Sterimol/B2: 2.37708	Sterimol/B3: 2.56432
Sterimol/B4: 5.90472	Sterimol/L: 17.1491

Surface and Volume Properties
Accessible surface: 468.37	Positive charged surface: 239.667	Negative charged surface: 228.703	Volume: 218.625
Hydrophobic surface: 245.133	Hydrophilic surface: 223.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00715806
CHEMBRIDGE-ZINC02765636