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NCID-ZINC05014635

 MMsINC code: MMs02428311
Type: Neutral
Formula: C6H9NO3
SMILES:   OC(=O)CNC(=O)\C=C/C
InChI:   InChI=1/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2-3H,4H2,1H3,(H,7,8)(H,9,10)/b3-2-

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Potential Energy
Epot(MMFF94)=20.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.58558  SlogP: -0.2367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214444  Sterimol/B1: 2.10224  Sterimol/B2: 2.37489  Sterimol/B3: 2.37559
  Sterimol/B4: 4.37523  Sterimol/L: 12.2326 
 
 Surface and Volume Properties
  Accessible surface: 335.39  Positive charged surface: 209.427  Negative charged surface: 125.962  Volume: 136
  Hydrophobic surface: 168.015  Hydrophilic surface: 167.375
 
 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


MMs02428312
NCID-ZINC05014635