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MICROSOURCE-ZINC03978524

MMsINC code: MMs02189194

Type: Neutral
Formula: C30H52O
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C)C
InChI:   InChI=1/C30H52O/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/h20-22,25-26,31H,9-19H2,1-8H3/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)=175.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.745 g/mol  logS: -10.7574  SlogP: 8.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850221  Sterimol/B1: 2.25743  Sterimol/B2: 3.43413  Sterimol/B3: 4.46983
  Sterimol/B4: 8.9339  Sterimol/L: 18.5761 
 
 Surface and Volume Properties
  Accessible surface: 704.674  Positive charged surface: 525.109  Negative charged surface: 179.566  Volume: 481.875
  Hydrophobic surface: 535.831  Hydrophilic surface: 168.843
 
 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.