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NCID-ZINC01602661

 MMsINC code: MMs02255472
Type: Neutral
Formula: C6H11NO4
SMILES:   O(C(=O)CCC([N+](=O)[O-])C)C
InChI:   InChI=1/C6H11NO4/c1-5(7(9)10)3-4-6(8)11-2/h5H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: -1.17032  SlogP: 0.6048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748716  Sterimol/B1: 2.40627  Sterimol/B2: 2.96054  Sterimol/B3: 3.4465
  Sterimol/B4: 5.10445  Sterimol/L: 12.0632 
 
 Surface and Volume Properties
  Accessible surface: 353.367  Positive charged surface: 223.613  Negative charged surface: 129.754  Volume: 146.625
  Hydrophobic surface: 216.48  Hydrophilic surface: 136.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.