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NCID-ZINC01583947

 MMsINC code: MMs02240725
Type: Neutral
Formula: C8H14O2
SMILES:   O(C=O)C1CCCCC1C
InChI:   InChI=1/C8H14O2/c1-7-4-2-3-5-8(7)10-6-9/h6-8H,2-5H2,1H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.5679  SlogP: 1.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181787  Sterimol/B1: 2.37997  Sterimol/B2: 2.82024  Sterimol/B3: 2.99102
  Sterimol/B4: 6.12025  Sterimol/L: 10.5454 
 
 Surface and Volume Properties
  Accessible surface: 334.366  Positive charged surface: 241.696  Negative charged surface: 92.6702  Volume: 152.625
  Hydrophobic surface: 241.769  Hydrophilic surface: 92.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.