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NCID-ZINC04684093

 MMsINC code: MMs02393326
Type: Neutral
Formula: C20H34O6
SMILES:   O1CCCC1CCCOC(=O)CCCCC(OCCCC1OCCC1)=O
InChI:   InChI=1/C20H34O6/c21-19(25-15-5-9-17-7-3-13-23-17)11-1-2-12-20(22)26-16-6-10-18-8-4-14-24-18/h17-18H,1-16H2/t17-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.486 g/mol  logS: -2.77138  SlogP: 3.5516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0092048  Sterimol/B1: 2.64546  Sterimol/B2: 3.23862  Sterimol/B3: 3.44001
  Sterimol/B4: 3.68566  Sterimol/L: 27.7937 
 
 Surface and Volume Properties
  Accessible surface: 759.964  Positive charged surface: 621.55  Negative charged surface: 138.414  Volume: 378.5
  Hydrophobic surface: 663.669  Hydrophilic surface: 96.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.