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NCID-ZINC01586776

 MMsINC code: MMs02242759
Type: Neutral
Formula: C12H22O2
SMILES:   OC(=O)C(CCCC)C1CCCCC1
InChI:   InChI=1/C12H22O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,13,14)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -4.017  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673544  Sterimol/B1: 2.62804  Sterimol/B2: 3.17278  Sterimol/B3: 3.85535
  Sterimol/B4: 5.62836  Sterimol/L: 13.6793 
 
 Surface and Volume Properties
  Accessible surface: 431.186  Positive charged surface: 335.911  Negative charged surface: 95.2754  Volume: 217.375
  Hydrophobic surface: 335.535  Hydrophilic surface: 95.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02242760
NCID-ZINC01586776