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PUBCHEM-ZINC05752123

 MMsINC code: MMs03371356
Type: Neutral
Formula: C5H10O2
SMILES:   O1CC(O)CC1C
InChI:   InChI=1/C5H10O2/c1-4-2-5(6)3-7-4/h4-6H,2-3H2,1H3/t4-,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.20846  SlogP: 0.1561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186799  Sterimol/B1: 2.62991  Sterimol/B2: 3.17855  Sterimol/B3: 3.21561
  Sterimol/B4: 3.295  Sterimol/L: 8.95178 
 
 Surface and Volume Properties
  Accessible surface: 273.707  Positive charged surface: 213.737  Negative charged surface: 59.9706  Volume: 106.75
  Hydrophobic surface: 186.913  Hydrophilic surface: 86.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.