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NCID-ZINC05159166

 MMsINC code: MMs02444888
Type: Neutral
Formula: C26H40O6
SMILES:   O(C=O)C1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CC(OC=O)CCC12C
InChI:   InChI=1/C26H40O6/c1-16(4-9-24(29)30)20-7-8-21-19-6-5-17-12-18(31-14-27)10-11-25(17,2)22(19)13-23(32-15-28)26(20,21)3/h14-23H,4-13H2,1-3H3,(H,29,30)/t16-,17+,18+,19-,20-,21+,22-,23-,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.6 g/mol  logS: -6.65093  SlogP: 4.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706944  Sterimol/B1: 3.51909  Sterimol/B2: 4.12997  Sterimol/B3: 4.38988
  Sterimol/B4: 6.5489  Sterimol/L: 21.5633 
 
 Surface and Volume Properties
  Accessible surface: 681.451  Positive charged surface: 466.592  Negative charged surface: 214.859  Volume: 437
  Hydrophobic surface: 407.242  Hydrophilic surface: 274.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs02444889
NCID-ZINC05159166