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NCID-ZINC05215398

 MMsINC code: MMs02449575
Type: Neutral
Formula: C30H50O
SMILES:   O=C1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1CC=C)C)C
InChI:   InChI=1/C30H50O/c1-7-9-22-19-30(6)23(18-28(22)31)12-13-24-26-15-14-25(21(4)11-8-10-20(2)3)29(26,5)17-16-27(24)30/h7,20-27H,1,8-19H2,2-6H3/t21-,22-,23-,24+,25-,26-,27+,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.729 g/mol  logS: -12.1464  SlogP: 8.479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127683  Sterimol/B1: 4.06954  Sterimol/B2: 4.49906  Sterimol/B3: 4.63709
  Sterimol/B4: 8.26077  Sterimol/L: 18.564 
 
 Surface and Volume Properties
  Accessible surface: 717.421  Positive charged surface: 514.879  Negative charged surface: 202.542  Volume: 474.25
  Hydrophobic surface: 558.352  Hydrophilic surface: 159.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.