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AURORAFEINCHEMIE-ZINC03978797

 MMsINC code: MMs00459708
Type: Neutral
Formula: C30H50O2
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)CO)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -8.74322  SlogP: 6.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136774  Sterimol/B1: 2.4123  Sterimol/B2: 3.37579  Sterimol/B3: 5.03203
  Sterimol/B4: 8.12206  Sterimol/L: 16.838 
 
 Surface and Volume Properties
  Accessible surface: 642.686  Positive charged surface: 478.864  Negative charged surface: 163.822  Volume: 471.25
  Hydrophobic surface: 456.643  Hydrophilic surface: 186.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.