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MMsINC code: MMs00795633

Type: Neutral
Formula: C₁₁H₁₆N₂O₄

SMILES:

O(CCNCC(O)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H16N2O4/c1-9(14)8-12-5-6-17-11-4-2-3-10(7-11)13(15)16/h2-4,7,9,12,14H,5-6,8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4922 kcal/mol

Physical Properties
Molecular Weight: 240.259 g/mol	logS: -2.1171	SlogP: 0.944	Reactive groups: 0

Topological Properties
Globularity: 0.0386993	Sterimol/B1: 2.89479	Sterimol/B2: 3.59611	Sterimol/B3: 4.24645
Sterimol/B4: 4.69095	Sterimol/L: 15.4653

Surface and Volume Properties
Accessible surface: 491.063	Positive charged surface: 299.216	Negative charged surface: 191.847	Volume: 225.625
Hydrophobic surface: 319.91	Hydrophilic surface: 171.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00795634
CHEMBRIDGE-ZINC04833472