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PUBCHEM-ZINC05735854

 MMsINC code: MMs03365758
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0327 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: 0.219558  Sterimol/B1: 2.46695  Sterimol/B2: 3.13216  Sterimol/B3: 3.15096
  Sterimol/B4: 3.32343  Sterimol/L: 8.50477 
 
 Surface and Volume Properties
  Accessible surface: 276.602  Positive charged surface: 215.74  Negative charged surface: 60.8617  Volume: 105.375
  Hydrophobic surface: 189.166  Hydrophilic surface: 87.436
 
 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.