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PUBCHEM-ZINC03647574

 MMsINC code: MMs03033203
Type: Neutral
Formula: C9H15NO3
SMILES:   OC(=O)/C(/NC(=O)CC(C)C)=C/C
InChI:   InChI=1/C9H15NO3/c1-4-7(9(12)13)10-8(11)5-6(2)3/h4,6H,5H2,1-3H3,(H,10,11)(H,12,13)/b7-4-

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Potential Energy
Epot(MMFF94)=46.0148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -1.57725  SlogP: 1.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120287  Sterimol/B1: 2.06083  Sterimol/B2: 3.36432  Sterimol/B3: 3.49036
  Sterimol/B4: 6.45231  Sterimol/L: 11.815 
 
 Surface and Volume Properties
  Accessible surface: 405.238  Positive charged surface: 268.432  Negative charged surface: 136.807  Volume: 186.75
  Hydrophobic surface: 231.79  Hydrophilic surface: 173.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03033204
PUBCHEM-ZINC03647574