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MICROSOURCE-ZINC03870053

 MMsINC code: MMs02188105
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC=C(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25-,26-,28+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.0352  SlogP: 8.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960241  Sterimol/B1: 2.08404  Sterimol/B2: 4.2576  Sterimol/B3: 4.66066
  Sterimol/B4: 6.86259  Sterimol/L: 20.0465 
 
 Surface and Volume Properties
  Accessible surface: 707.282  Positive charged surface: 510.506  Negative charged surface: 196.776  Volume: 477.75
  Hydrophobic surface: 566.019  Hydrophilic surface: 141.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.