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MMsINC code: MMs02276156

Type: Neutral
Formula: C₁₁H₁₂N₂O₅

SMILES:

OC(=O)CCCNC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H12N2O5/c14-10(15)2-1-7-12-11(16)8-3-5-9(6-4-8)13(17)18/h3-6H,1-2,7H2,(H,12,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9235 kcal/mol

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

Topological Properties
Globularity: 0.0099898	Sterimol/B1: 2.3743	Sterimol/B2: 2.3762	Sterimol/B3: 2.66966
Sterimol/B4: 5.49042	Sterimol/L: 17.1637

Surface and Volume Properties
Accessible surface: 466.781	Positive charged surface: 240.1	Negative charged surface: 226.68	Volume: 219.875
Hydrophobic surface: 245.135	Hydrophilic surface: 221.646

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

MMs02276157
NCID-ZINC01631091