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NCID-ZINC04416776

 MMsINC code: MMs02386510
Type: Neutral
Formula: C24H34O6
SMILES:   OC1(CCC2C3C(C4(CC(C)C(=O)C=C4CC3)C)C(O)CC12C)C(=O)COC(=O)C
InChI:   InChI=1/C24H34O6/c1-13-10-22(3)15(9-18(13)26)5-6-16-17-7-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22/h9,13,16-17,19,21,27,29H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21-,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.53 g/mol  logS: -3.75461  SlogP: 2.5984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898893  Sterimol/B1: 2.36527  Sterimol/B2: 3.24952  Sterimol/B3: 4.56952
  Sterimol/B4: 8.45161  Sterimol/L: 18.2632 
 
 Surface and Volume Properties
  Accessible surface: 640.25  Positive charged surface: 428.194  Negative charged surface: 212.057  Volume: 400.625
  Hydrophobic surface: 436.508  Hydrophilic surface: 203.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.