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AURORAFEINCHEMIE-ZINC03852195

 MMsINC code: MMs00457448
Type: Neutral
Formula: C29H48O
SMILES:   OC1CCC2(C(CC=C3C2=CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1C)C
InChI:   InChI=1/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h12,14,19-23,26,30H,8-11,13,15-18H2,1-7H3/t20-,21-,22-,23+,26-,27-,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.702 g/mol  logS: -10.031  SlogP: 7.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851154  Sterimol/B1: 3.44146  Sterimol/B2: 3.45016  Sterimol/B3: 4.80434
  Sterimol/B4: 5.9171  Sterimol/L: 20.299 
 
 Surface and Volume Properties
  Accessible surface: 691.891  Positive charged surface: 512.546  Negative charged surface: 179.345  Volume: 458.5
  Hydrophobic surface: 519.399  Hydrophilic surface: 172.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.