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NCID-ZINC04684254

 MMsINC code: MMs02393374
Type: Neutral
Formula: C5H8O2
SMILES:   O(C(=O)\C=C/C)C
InChI:   InChI=1/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.82534  SlogP: 0.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433772  Sterimol/B1: 1.969  Sterimol/B2: 2.37499  Sterimol/B3: 2.37577
  Sterimol/B4: 4.55135  Sterimol/L: 9.92955 
 
 Surface and Volume Properties
  Accessible surface: 279.606  Positive charged surface: 197.473  Negative charged surface: 82.133  Volume: 105.375
  Hydrophobic surface: 226.187  Hydrophilic surface: 53.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.