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NCID-ZINC01577176

 MMsINC code: MMs02235489
Type: Neutral
Formula: C5H10O2
SMILES:   O(CCOC)C=C
InChI:   InChI=1/C5H10O2/c1-3-7-5-4-6-2/h3H,1,4-5H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.01702  SlogP: 0.7929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581635  Sterimol/B1: 2.38981  Sterimol/B2: 2.57374  Sterimol/B3: 3.0772
  Sterimol/B4: 4.14383  Sterimol/L: 10.9566 
 
 Surface and Volume Properties
  Accessible surface: 314.13  Positive charged surface: 238.694  Negative charged surface: 75.4359  Volume: 114.625
  Hydrophobic surface: 258.062  Hydrophilic surface: 56.068
 
 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.