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PUBCHEM-ZINC02011328

 MMsINC code: MMs02849408
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)=23.7083 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: 0.169245  Sterimol/B1: 2.74849  Sterimol/B2: 3.07187  Sterimol/B3: 3.10142
  Sterimol/B4: 3.2392  Sterimol/L: 8.9335 
 
 Surface and Volume Properties
  Accessible surface: 278.055  Positive charged surface: 217.036  Negative charged surface: 61.0196  Volume: 105.625
  Hydrophobic surface: 189.91  Hydrophilic surface: 88.145
 
 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.