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PUBCHEM-ZINC00484607

 MMsINC code: MMs02691488
Type: Neutral
Formula: C10H14N2O4
SMILES:   O(C(=O)c1n(cc([N+](=O)[O-])c1)CCC)CC
InChI:   InChI=1/C10H14N2O4/c1-3-5-11-7-8(12(14)15)6-9(11)10(13)16-4-2/h6-7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.232 g/mol  logS: -1.90318  SlogP: 2.2494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607624  Sterimol/B1: 2.2886  Sterimol/B2: 2.44138  Sterimol/B3: 3.11447
  Sterimol/B4: 7.45436  Sterimol/L: 13.3833 
 
 Surface and Volume Properties
  Accessible surface: 432.501  Positive charged surface: 245.442  Negative charged surface: 187.059  Volume: 209.5
  Hydrophobic surface: 252.321  Hydrophilic surface: 180.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.