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NCID-ZINC01696862

 MMsINC code: MMs02327560
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(=O)CC(O)C(CCCC)CC)C
InChI:   InChI=1/C11H22O3/c1-4-6-7-9(5-2)10(12)8-11(13)14-3/h9-10,12H,4-8H2,1-3H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.46972  SlogP: 2.1268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065856  Sterimol/B1: 2.94957  Sterimol/B2: 3.17155  Sterimol/B3: 3.2879
  Sterimol/B4: 5.15074  Sterimol/L: 15.8075 
 
 Surface and Volume Properties
  Accessible surface: 456.189  Positive charged surface: 346.391  Negative charged surface: 109.798  Volume: 220.125
  Hydrophobic surface: 339.512  Hydrophilic surface: 116.677
 
 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.