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NCID-ZINC04994208

 MMsINC code: MMs02425495
Type: Neutral
Formula: C29H46O4
SMILES:   O(C(=O)C)C1CC2C(CC1)(C)C1(O)C(C3CCC(C(CCCC(C)C)C)C3(CC1)C)=C
C2=O
InChI:   InChI=1/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-24-17-26(31)25-16-21(33-20(4)30)12-13-28(25,6)29(24,32)15-14-27(22,23)5/h17-19,21-23,25,32H,7-16H2,1-6H3/t19-,21+,22+,23+,25-,27-,28+,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.683 g/mol  logS: -8.61798  SlogP: 6.2534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703566  Sterimol/B1: 2.64657  Sterimol/B2: 3.23764  Sterimol/B3: 5.40376
  Sterimol/B4: 7.99866  Sterimol/L: 21.6465 
 
 Surface and Volume Properties
  Accessible surface: 751.806  Positive charged surface: 520.263  Negative charged surface: 231.543  Volume: 473.875
  Hydrophobic surface: 576.003  Hydrophilic surface: 175.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.