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NCID-ZINC01696011

 MMsINC code: MMs02326834
Type: Neutral
Formula: C11H18O6
SMILES:   O1CCCC1COC(=O)C(OC(OCC)=O)C
InChI:   InChI=1/C11H18O6/c1-3-14-11(13)17-8(2)10(12)16-7-9-5-4-6-15-9/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.259 g/mol  logS: -1.83314  SlogP: 1.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299612  Sterimol/B1: 2.66243  Sterimol/B2: 2.695  Sterimol/B3: 3.45661
  Sterimol/B4: 4.89294  Sterimol/L: 17.7902 
 
 Surface and Volume Properties
  Accessible surface: 509.928  Positive charged surface: 373.175  Negative charged surface: 136.753  Volume: 231.75
  Hydrophobic surface: 367.261  Hydrophilic surface: 142.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.