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ACROSORGANICS-ZINC05226872

 MMsINC code: MMs00018746
Type: Neutral
Formula: C5H10O
SMILES:   O1CCCC1C
InChI:   InChI=1/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.134 g/mol  logS: -0.61277  SlogP: 1.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240686  Sterimol/B1: 2.64351  Sterimol/B2: 2.92245  Sterimol/B3: 3.28794
  Sterimol/B4: 3.39787  Sterimol/L: 7.85169 
 
 Surface and Volume Properties
  Accessible surface: 260.261  Positive charged surface: 207.197  Negative charged surface: 53.0633  Volume: 100.125
  Hydrophobic surface: 224.892  Hydrophilic surface: 35.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.