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NCID-ZINC05955683

 MMsINC code: MMs02513181
Type: Neutral
Formula: C32H52O10
SMILES:   O=C1C(=O)C(CCCCCCCCC1(CCCC(OC)=O)CCCC(OC)=O)(CCCC(OC)=O)CCCC
(OC)=O
InChI:   InChI=1/C32H52O10/c1-39-25(33)15-11-21-31(22-12-16-26(34)40-2)19-9-7-5-6-8-10-20-32(30(38)29(31)37,23-13-17-27(35)41-3)24-14-18-28(36)42-4/h5-24H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.758 g/mol  logS: -5.93354  SlogP: 5.605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.410552  Sterimol/B1: 6.38115  Sterimol/B2: 6.63003  Sterimol/B3: 7.82048
  Sterimol/B4: 8.74478  Sterimol/L: 21.3482 
 
 Surface and Volume Properties
  Accessible surface: 960.342  Positive charged surface: 766.757  Negative charged surface: 193.586  Volume: 591
  Hydrophobic surface: 781.838  Hydrophilic surface: 178.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.