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NCID-ZINC01769334

 MMsINC code: MMs02370802
Type: Neutral
Formula: C8H14O2
SMILES:   O1C(CCC12OCCC2)C
InChI:   InChI=1/C8H14O2/c1-7-3-5-8(10-7)4-2-6-9-8/h7H,2-6H2,1H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.36375  SlogP: 1.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179389  Sterimol/B1: 2.39402  Sterimol/B2: 3.21462  Sterimol/B3: 3.267
  Sterimol/B4: 4.78704  Sterimol/L: 10.3278 
 
 Surface and Volume Properties
  Accessible surface: 339.102  Positive charged surface: 267.996  Negative charged surface: 71.1062  Volume: 150.375
  Hydrophobic surface: 300.566  Hydrophilic surface: 38.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.