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NCID-ZINC01649002

 MMsINC code: MMs02289045
Type: Neutral
Formula: C8H15NO3
SMILES:   O(C(=O)C\N=C(/OCC)\C)CC
InChI:   InChI=1/C8H15NO3/c1-4-11-7(3)9-6-8(10)12-5-2/h4-6H2,1-3H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.16343  SlogP: 1.0044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0514757  Sterimol/B1: 2.48351  Sterimol/B2: 2.73092  Sterimol/B3: 3.73867
  Sterimol/B4: 5.48447  Sterimol/L: 14.2837 
 
 Surface and Volume Properties
  Accessible surface: 424.951  Positive charged surface: 317.636  Negative charged surface: 107.315  Volume: 179.75
  Hydrophobic surface: 319.733  Hydrophilic surface: 105.218
 
 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.