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ACROSORGANICS-ZINC06031399

 MMsINC code: MMs00018811
Type: Neutral
Formula: C5H10O
SMILES:   OCC1CC1C
InChI:   InChI=1/C5H10O/c1-4-2-5(4)3-6/h4-6H,2-3H2,1H3/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.53193  SlogP: 0.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237841  Sterimol/B1: 2.24426  Sterimol/B2: 2.81623  Sterimol/B3: 3.03407
  Sterimol/B4: 4.91929  Sterimol/L: 8.75475 
 
 Surface and Volume Properties
  Accessible surface: 271.778  Positive charged surface: 195.929  Negative charged surface: 75.8494  Volume: 103.125
  Hydrophobic surface: 188.25  Hydrophilic surface: 83.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.