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PUBCHEM-ZINC03824121

 MMsINC code: MMs03077290
Type: Neutral
Formula: C29H46O
SMILES:   OC1CCC2(C(CCC=3C4=CCC(C(CCC=C(C)C)C)C4(CCC2=3)C)C1(C)C)C
InChI:   InChI=1/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.686 g/mol  logS: -8.81054  SlogP: 8.0091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451891  Sterimol/B1: 2.70639  Sterimol/B2: 3.42739  Sterimol/B3: 4.07611
  Sterimol/B4: 6.33821  Sterimol/L: 21.1129 
 
 Surface and Volume Properties
  Accessible surface: 703.844  Positive charged surface: 512.197  Negative charged surface: 191.648  Volume: 460.25
  Hydrophobic surface: 562.71  Hydrophilic surface: 141.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.