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PUBCHEM-ZINC02045829

 MMsINC code: MMs02864803
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(=O)CCCCC)CCC(OC)C
InChI:   InChI=1/C11H22O3/c1-4-5-6-7-11(12)14-9-8-10(2)13-3/h10H,4-9H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.42512  SlogP: 2.5349  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234104  Sterimol/B1: 2.58441  Sterimol/B2: 2.78663  Sterimol/B3: 3.55639
  Sterimol/B4: 4.15133  Sterimol/L: 17.0235 
 
 Surface and Volume Properties
  Accessible surface: 491.706  Positive charged surface: 393.001  Negative charged surface: 98.7047  Volume: 227.75
  Hydrophobic surface: 401.096  Hydrophilic surface: 90.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.