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APOLLO-ZINC02570353

 MMsINC code: MMs00054519
Type: Neutral
Formula: C6H10O2
SMILES:   O(C(=O)C)C1(CC1)C
InChI:   InChI=1/C6H10O2/c1-5(7)8-6(2)3-4-6/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.88566  SlogP: 1.102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167874  Sterimol/B1: 2.57988  Sterimol/B2: 3.24935  Sterimol/B3: 3.25198
  Sterimol/B4: 3.58017  Sterimol/L: 9.33548 
 
 Surface and Volume Properties
  Accessible surface: 307.977  Positive charged surface: 194.599  Negative charged surface: 113.378  Volume: 123.25
  Hydrophobic surface: 233.925  Hydrophilic surface: 74.052
 
 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.