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NCID-ZINC04706345

 MMsINC code: MMs02394971
Type: Neutral
Formula: C27H40O7
SMILES:   O1CCOC1(C)C1CCC2C3C(C4(C5(OC5C3)CC3(OCCO3)CC4)C)C(OC(=O)C)CC
12C
InChI:   InChI=1/C27H40O7/c1-16(28)33-19-14-23(2)18(5-6-20(23)25(4)29-9-10-30-25)17-13-21-27(34-21)15-26(31-11-12-32-26)8-7-24(27,3)22(17)19/h17-22H,5-15H2,1-4H3/t17-,18+,19-,20+,21-,22+,23+,24+,27-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.61 g/mol  logS: -5.41454  SlogP: 3.8243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153302  Sterimol/B1: 2.29062  Sterimol/B2: 4.3052  Sterimol/B3: 4.80082
  Sterimol/B4: 9.70622  Sterimol/L: 18.2575 
 
 Surface and Volume Properties
  Accessible surface: 673.616  Positive charged surface: 513.044  Negative charged surface: 160.572  Volume: 452.625
  Hydrophobic surface: 573.247  Hydrophilic surface: 100.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.