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ACROSORGANICS-ZINC00895132

 MMsINC code: MMs00008132
Type: Neutral
Formula: C4H8O2
SMILES:   OC(=O)CCC
InChI:   InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.21598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.31073  SlogP: 0.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918856  Sterimol/B1: 2.37464  Sterimol/B2: 2.37597  Sterimol/B3: 2.47472
  Sterimol/B4: 3.26573  Sterimol/L: 9.35809 
 
 Surface and Volume Properties
  Accessible surface: 256.868  Positive charged surface: 175.845  Negative charged surface: 81.0229  Volume: 91.25
  Hydrophobic surface: 135.241  Hydrophilic surface: 121.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00008133
ACROSORGANICS-ZINC00895132