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NCID-ZINC01721525

 MMsINC code: MMs02346261
Type: Neutral
Formula: C6H8O2
SMILES:   O1C(C=CC1=O)CC
InChI:   InChI=1/C6H8O2/c1-2-5-3-4-6(7)8-5/h3-5H,2H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.77188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.128 g/mol  logS: -1.18235  SlogP: 0.878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121106  Sterimol/B1: 2.91328  Sterimol/B2: 3.05849  Sterimol/B3: 3.52288
  Sterimol/B4: 3.97712  Sterimol/L: 9.35127 
 
 Surface and Volume Properties
  Accessible surface: 287.148  Positive charged surface: 173.754  Negative charged surface: 113.394  Volume: 113
  Hydrophobic surface: 176.073  Hydrophilic surface: 111.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.