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ACROSORGANICS-ZINC01867146

 MMsINC code: MMs00012183
Type: Neutral
Formula: C5H10O2
SMILES:   O(CC(C)C)C=O
InChI:   InChI=1/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.32347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.62574  SlogP: 0.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125843  Sterimol/B1: 2.15948  Sterimol/B2: 2.57189  Sterimol/B3: 3.17109
  Sterimol/B4: 4.80443  Sterimol/L: 9.91651 
 
 Surface and Volume Properties
  Accessible surface: 291.265  Positive charged surface: 203.725  Negative charged surface: 87.54  Volume: 111.125
  Hydrophobic surface: 167.512  Hydrophilic surface: 123.753
 
 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.