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IBS-ZINC03882016

 MMsINC code: MMs01871567
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(C)C(C(=O)C)(C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O3/c1-15-13-22-20-8-7-18-14-19(28-17(3)27)9-11-23(18,4)21(20)10-12-24(22,5)25(15,6)16(2)26/h7,15,19-22H,8-14H2,1-6H3/t15-,19+,20-,21-,22-,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -6.50332  SlogP: 5.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153275  Sterimol/B1: 2.12014  Sterimol/B2: 3.82525  Sterimol/B3: 5.00105
  Sterimol/B4: 7.36554  Sterimol/L: 17.0897 
 
 Surface and Volume Properties
  Accessible surface: 614.362  Positive charged surface: 412.311  Negative charged surface: 202.051  Volume: 399.5
  Hydrophobic surface: 476.062  Hydrophilic surface: 138.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.