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IBS-ZINC02096802

 MMsINC code: MMs01783760
Type: Neutral
Formula: C27H44O2
SMILES:   OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C=O)C
InChI:   InChI=1/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t19-,21-,22+,23+,24-,25-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.647 g/mol  logS: -9.10194  SlogP: 6.5677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193767  Sterimol/B1: 2.86503  Sterimol/B2: 4.29466  Sterimol/B3: 4.50947
  Sterimol/B4: 9.13551  Sterimol/L: 15.4366 
 
 Surface and Volume Properties
  Accessible surface: 659.364  Positive charged surface: 493.135  Negative charged surface: 166.229  Volume: 433.5
  Hydrophobic surface: 499.315  Hydrophilic surface: 160.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.