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ACROSORGANICS-ZINC00388469

 MMsINC code: MMs00007028
Type: Neutral
Formula: C6H10O2
SMILES:   O(C(=O)C1CC1)CC
InChI:   InChI=1/C6H10O2/c1-2-8-6(7)5-3-4-5/h5H,2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.63478  SlogP: 0.9595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842499  Sterimol/B1: 2.64093  Sterimol/B2: 2.71725  Sterimol/B3: 3.23076
  Sterimol/B4: 3.69054  Sterimol/L: 10.8438 
 
 Surface and Volume Properties
  Accessible surface: 317.828  Positive charged surface: 214.893  Negative charged surface: 102.935  Volume: 122.375
  Hydrophobic surface: 212.786  Hydrophilic surface: 105.042
 
 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.