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PUBCHEM-ZINC02003404

 MMsINC code: MMs02844883
Type: Neutral
Formula: C7H14O2
SMILES:   O1CC(OCC1CC)C
InChI:   InChI=1/C7H14O2/c1-3-7-5-8-6(2)4-9-7/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.187 g/mol  logS: -0.88085  SlogP: 1.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179872  Sterimol/B1: 2.60859  Sterimol/B2: 3.09418  Sterimol/B3: 3.39299
  Sterimol/B4: 4.02167  Sterimol/L: 10.0381 
 
 Surface and Volume Properties
  Accessible surface: 322.818  Positive charged surface: 258.033  Negative charged surface: 64.7845  Volume: 140.625
  Hydrophobic surface: 258.739  Hydrophilic surface: 64.079
 
 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.