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AURORAFEINCHEMIE-ZINC04038408

 MMsINC code: MMs00463808
Type: Neutral
Formula: C29H46O
SMILES:   O=C1C2=CC=CCC2(C2C(C3CCC(C(CCC(C(C)C)CC)C)C3(CC2)C)C1)C
InChI:   InChI=1/C29H46O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-22-18-27(30)26-10-8-9-16-28(26,5)25(22)15-17-29(23,24)6/h8-10,19-25H,7,11-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.686 g/mol  logS: -11.3767  SlogP: 8.009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542559  Sterimol/B1: 2.28709  Sterimol/B2: 3.02904  Sterimol/B3: 5.34293
  Sterimol/B4: 5.86393  Sterimol/L: 20.4258 
 
 Surface and Volume Properties
  Accessible surface: 685.637  Positive charged surface: 480.394  Negative charged surface: 205.243  Volume: 455.875
  Hydrophobic surface: 538.916  Hydrophilic surface: 146.721
 
 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.