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NCID-ZINC04972894

 MMsINC code: MMs02421663
Type: Neutral
Formula: C30H50O3
SMILES:   OC1CC2=CCC(C3CC(CC3(CCO)C)C(C)C3CC3(C(C(C)C)C)C)C(=O)C2(CC1)
C
InChI:   InChI=1/C30H50O3/c1-18(2)20(4)30(7)17-26(30)19(3)21-14-25(28(5,16-21)12-13-31)24-9-8-22-15-23(32)10-11-29(22,6)27(24)33/h8,18-21,23-26,31-32H,9-17H2,1-7H3/t19-,20+,21+,23+,24-,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)=179.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.727 g/mol  logS: -8.34154  SlogP: 6.4222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647751  Sterimol/B1: 2.34506  Sterimol/B2: 4.69989  Sterimol/B3: 5.28933
  Sterimol/B4: 7.19126  Sterimol/L: 20.3007 
 
 Surface and Volume Properties
  Accessible surface: 748.095  Positive charged surface: 543.987  Negative charged surface: 204.109  Volume: 497.875
  Hydrophobic surface: 522.88  Hydrophilic surface: 225.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.