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PUBCHEM-ZINC05138045

 MMsINC code: MMs03210048
Type: Neutral
Formula: C14H18N2O6
SMILES:   O(C(=O)C)CCN(CCOC(=O)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H18N2O6/c1-11(17)21-8-6-15(7-9-22-12(2)18)13-4-3-5-14(10-13)16(19)20/h3-5,10H,6-9H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.306 g/mol  logS: -2.93358  SlogP: 1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127385  Sterimol/B1: 3.6608  Sterimol/B2: 3.99891  Sterimol/B3: 5.20875
  Sterimol/B4: 5.41052  Sterimol/L: 14.3761 
 
 Surface and Volume Properties
  Accessible surface: 530.964  Positive charged surface: 318.071  Negative charged surface: 212.893  Volume: 279.75
  Hydrophobic surface: 358.071  Hydrophilic surface: 172.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.