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ACROSORGANICS-ZINC02560637

 MMsINC code: MMs00014350
Type: Neutral
Formula: C6H10O2
SMILES:   OC(=O)C(CC=C)C
InChI:   InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.67512  SlogP: 1.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147694  Sterimol/B1: 2.12825  Sterimol/B2: 2.6029  Sterimol/B3: 3.29314
  Sterimol/B4: 4.7859  Sterimol/L: 10.4446 
 
 Surface and Volume Properties
  Accessible surface: 302.592  Positive charged surface: 191.785  Negative charged surface: 110.807  Volume: 121.875
  Hydrophobic surface: 150.451  Hydrophilic surface: 152.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00014351
ACROSORGANICS-ZINC02560637