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PUBCHEM-ZINC05515775

 MMsINC code: MMs03294794
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-/m1/s1

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Potential Energy
Epot(MMFF94)=33.0959 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: 0.185673  Sterimol/B1: 2.30861  Sterimol/B2: 3.69908  Sterimol/B3: 4.00731
  Sterimol/B4: 5.13041  Sterimol/L: 10.9916 
 
 Surface and Volume Properties
  Accessible surface: 363.972  Positive charged surface: 195.776  Negative charged surface: 168.195  Volume: 167.625
  Hydrophobic surface: 158.768  Hydrophilic surface: 205.204
 
 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


MMs03294795
PUBCHEM-ZINC05515775