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LOPAC-ZINC02558023

 MMsINC code: MMs02125746
Type: Neutral
Formula: C4H7NO2
SMILES:   OC(=O)\C=C/CN
InChI:   InChI=1/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.105 g/mol  logS: 0.21644  SlogP: -0.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602193  Sterimol/B1: 2.50841  Sterimol/B2: 2.60436  Sterimol/B3: 2.87942
  Sterimol/B4: 3.80681  Sterimol/L: 9.12221 
 
 Surface and Volume Properties
  Accessible surface: 268.212  Positive charged surface: 177.47  Negative charged surface: 90.743  Volume: 96.625
  Hydrophobic surface: 87.5011  Hydrophilic surface: 180.7109
 
 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: no related molecules available.