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IBS-ZINC01529557

 MMsINC code: MMs01771307
Type: Neutral
Formula: C30H44O4
SMILES:   O=C1CCC2(C3C(CCC2C1(C)C)(C)C1(C(C2CC(CCC2(CC1)C)(C(O)=O)C)=C
C3=O)C)C
InChI:   InChI=1/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,23+,26+,27+,28+,29+,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.678 g/mol  logS: -7.39172  SlogP: 6.6208  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132972  Sterimol/B1: 2.8293  Sterimol/B2: 3.04248  Sterimol/B3: 5.38377
  Sterimol/B4: 6.214  Sterimol/L: 17.0979 
 
 Surface and Volume Properties
  Accessible surface: 648.349  Positive charged surface: 423.529  Negative charged surface: 224.82  Volume: 467
  Hydrophobic surface: 419.266  Hydrophilic surface: 229.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01771308
IBS-ZINC01529557