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ACROSORGANICS-ZINC01708355

 MMsINC code: MMs00011519
Type: Neutral
Formula: C5H10O
SMILES:   OC(C)C1CC1
InChI:   InChI=1/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.34392  SlogP: 0.7772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204118  Sterimol/B1: 2.48772  Sterimol/B2: 2.80633  Sterimol/B3: 3.10802
  Sterimol/B4: 4.05106  Sterimol/L: 8.27747 
 
 Surface and Volume Properties
  Accessible surface: 269.177  Positive charged surface: 191.365  Negative charged surface: 77.812  Volume: 102.875
  Hydrophobic surface: 165.332  Hydrophilic surface: 103.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.