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ACROSORGANICS-ZINC02038188

 MMsINC code: MMs00012615
Type: Neutral
Formula: C5H10O2
SMILES:   O1CC1COCC
InChI:   InChI=1/C5H10O2/c1-2-6-3-5-4-7-5/h5H,2-4H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5731 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: 0.0638145  Sterimol/B1: 2.45204  Sterimol/B2: 2.64316  Sterimol/B3: 2.96568
  Sterimol/B4: 3.05457  Sterimol/L: 10.8549 
 
 Surface and Volume Properties
  Accessible surface: 301.812  Positive charged surface: 205.341  Negative charged surface: 96.4714  Volume: 109.5
  Hydrophobic surface: 239.44  Hydrophilic surface: 62.372
 
 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.