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AURORAFEINCHEMIE-ZINC04082498

 MMsINC code: MMs00467329
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3(C2CCC2(C4CC(CCC4(CC=C23)C)(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.8402  SlogP: 8.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136408  Sterimol/B1: 2.02464  Sterimol/B2: 3.88962  Sterimol/B3: 4.87085
  Sterimol/B4: 7.73393  Sterimol/L: 16.3776 
 
 Surface and Volume Properties
  Accessible surface: 632.72  Positive charged surface: 464.975  Negative charged surface: 167.745  Volume: 463.625
  Hydrophobic surface: 479.315  Hydrophilic surface: 153.405
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.