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PUBCHEM-ZINC05533284

 MMsINC code: MMs03300574
Type: Neutral
Formula: C8H11NO5
SMILES:   O=C1CC(C)C([N+](=O)[O-])C1CC(O)=O
InChI:   InChI=1/C8H11NO5/c1-4-2-6(10)5(3-7(11)12)8(4)9(13)14/h4-5,8H,2-3H2,1H3,(H,11,12)/t4-,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=38.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.178 g/mol  logS: -0.75114  SlogP: 0.3315  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130915  Sterimol/B1: 2.68784  Sterimol/B2: 3.48872  Sterimol/B3: 4.18847
  Sterimol/B4: 4.75237  Sterimol/L: 11.2535 
 
 Surface and Volume Properties
  Accessible surface: 358.333  Positive charged surface: 196.891  Negative charged surface: 161.442  Volume: 168.375
  Hydrophobic surface: 152.286  Hydrophilic surface: 206.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03300575
PUBCHEM-ZINC05533284