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NCID-ZINC04403036

 MMsINC code: MMs02384536
Type: Neutral
Formula: C30H50O
SMILES:   OC1CCC2(C(CC=C3C2=CCC2(C)C3(CCC2C(CCCC(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/h12,15,20-22,25-26,31H,9-11,13-14,16-19H2,1-8H3/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)=179.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -10.2328  SlogP: 8.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901357  Sterimol/B1: 3.85351  Sterimol/B2: 4.60782  Sterimol/B3: 4.707
  Sterimol/B4: 5.52503  Sterimol/L: 20.4584 
 
 Surface and Volume Properties
  Accessible surface: 709.25  Positive charged surface: 523.94  Negative charged surface: 185.31  Volume: 474.75
  Hydrophobic surface: 530.632  Hydrophilic surface: 178.618
 
 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.