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ACROSORGANICS-ZINC01696824

 MMsINC code: MMs00011288
Type: Neutral
Formula: C5H10O2
SMILES:   O1CC1COCC
InChI:   InChI=1/C5H10O2/c1-2-6-3-5-4-7-5/h5H,2-4H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.35187  SlogP: 0.4217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0638374  Sterimol/B1: 2.45196  Sterimol/B2: 2.643  Sterimol/B3: 2.96545
  Sterimol/B4: 3.05353  Sterimol/L: 10.855 
 
 Surface and Volume Properties
  Accessible surface: 301.047  Positive charged surface: 205.027  Negative charged surface: 96.02  Volume: 109.875
  Hydrophobic surface: 238.96  Hydrophilic surface: 62.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.