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NCID-ZINC04095753

 MMsINC code: MMs02382536
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CCC3=C2CCC2(C)C3(CCC2C(CCC(C(C)C)=C)C)C)C1C)C
InChI:   InChI=1/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24-,27+,28+,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.5335  SlogP: 8.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795833  Sterimol/B1: 2.22812  Sterimol/B2: 2.48826  Sterimol/B3: 6.14528
  Sterimol/B4: 6.49635  Sterimol/L: 19.7381 
 
 Surface and Volume Properties
  Accessible surface: 700.737  Positive charged surface: 504.352  Negative charged surface: 196.384  Volume: 476.375
  Hydrophobic surface: 519.056  Hydrophilic surface: 181.681
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.