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NCID-ZINC05339038

 MMsINC code: MMs02452202
Type: Neutral
Formula: C33H56O3
SMILES:   O(C(=O)CCC(C)C)C1CC(O)C2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC=
C2C1)C
InChI:   InChI=1/C33H56O3/c1-21(2)9-8-10-23(5)27-14-15-28-26-13-12-24-19-25(36-31(35)16-11-22(3)4)20-30(34)33(24,7)29(26)17-18-32(27,28)6/h12,21-23,25-30,34H,8-11,13-20H2,1-7H3/t23-,25+,26+,27+,28-,29+,30+,32+,33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.808 g/mol  logS: -11.3578  SlogP: 8.3466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.048667  Sterimol/B1: 2.18154  Sterimol/B2: 3.51747  Sterimol/B3: 4.30833
  Sterimol/B4: 11.0903  Sterimol/L: 21.7161 
 
 Surface and Volume Properties
  Accessible surface: 847.868  Positive charged surface: 643.174  Negative charged surface: 204.694  Volume: 545.125
  Hydrophobic surface: 657.559  Hydrophilic surface: 190.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.