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NCID-ZINC05161176

 MMsINC code: MMs02445541
Type: Neutral
Formula: C26H38O6
SMILES:   O1CC(=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1OC(=O)CC)C
InChI:   InChI=1/C26H38O6/c1-4-21(28)32-20-13-26(30)19-6-5-16-12-17(27)7-9-24(16,2)18(19)8-10-25(26,3)23(20)15-11-22(29)31-14-15/h11,16-20,23,27,30H,4-10,12-14H2,1-3H3/t16-,17-,18-,19-,20-,23-,24+,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.584 g/mol  logS: -4.88017  SlogP: 3.536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170379  Sterimol/B1: 2.65199  Sterimol/B2: 3.62074  Sterimol/B3: 5.45042
  Sterimol/B4: 8.59617  Sterimol/L: 16.4649 
 
 Surface and Volume Properties
  Accessible surface: 653.424  Positive charged surface: 457.299  Negative charged surface: 196.125  Volume: 427.375
  Hydrophobic surface: 435.758  Hydrophilic surface: 217.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.