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NCID-ZINC04934736

 MMsINC code: MMs02417339
Type: Neutral
Formula: C29H50O
SMILES:   O(CC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H50O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.718 g/mol  logS: -11.0093  SlogP: 8.4329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466318  Sterimol/B1: 3.2845  Sterimol/B2: 3.91035  Sterimol/B3: 4.64101
  Sterimol/B4: 4.94596  Sterimol/L: 23.9628 
 
 Surface and Volume Properties
  Accessible surface: 736.067  Positive charged surface: 564.438  Negative charged surface: 171.629  Volume: 467.625
  Hydrophobic surface: 614.12  Hydrophilic surface: 121.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.