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NCID-ZINC05249452

 MMsINC code: MMs02450619
Type: Neutral
Formula: C27H42O6
SMILES:   O(C(=O)C)C1CC2C(C3CCC(C(C(OC)=O)C)C13C)CCC1CC(OC(=O)C)CCC12C
InChI:   InChI=1/C27H42O6/c1-15(25(30)31-6)21-9-10-22-20-8-7-18-13-19(32-16(2)28)11-12-26(18,4)23(20)14-24(27(21,22)5)33-17(3)29/h15,18-24H,7-14H2,1-6H3/t15-,18-,19-,20+,21+,22-,23+,24+,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.627 g/mol  logS: -6.25498  SlogP: 4.9277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693841  Sterimol/B1: 3.89105  Sterimol/B2: 4.23849  Sterimol/B3: 5.37695
  Sterimol/B4: 6.46938  Sterimol/L: 21.0757 
 
 Surface and Volume Properties
  Accessible surface: 711.078  Positive charged surface: 515.79  Negative charged surface: 195.288  Volume: 454.5
  Hydrophobic surface: 580.839  Hydrophilic surface: 130.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.