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PUBCHEM-ZINC06067343

 MMsINC code: MMs03520277
Type: Neutral
Formula: C24H36O4
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)(CC1)C)CC3)C
InChI:   InChI=1/C24H36O4/c1-21(26)10-11-22(2)16(13-21)4-5-19-18(22)6-8-23(3)17(7-9-24(19,23)27)15-12-20(25)28-14-15/h12,16-19,26-27H,4-11,13-14H2,1-3H3/t16-,17-,18+,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)=160.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -4.79185  SlogP: 3.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146874  Sterimol/B1: 3.59871  Sterimol/B2: 4.07875  Sterimol/B3: 4.53234
  Sterimol/B4: 5.08114  Sterimol/L: 16.6081 
 
 Surface and Volume Properties
  Accessible surface: 571.817  Positive charged surface: 390.585  Negative charged surface: 181.232  Volume: 382.125
  Hydrophobic surface: 375.943  Hydrophilic surface: 195.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.