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IBS-ZINC02120303

 MMsINC code: MMs01790035
Type: Neutral
Formula: C21H32O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.2348  SlogP: 4.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113139  Sterimol/B1: 3.02286  Sterimol/B2: 3.54966  Sterimol/B3: 4.68891
  Sterimol/B4: 5.14173  Sterimol/L: 16.4964 
 
 Surface and Volume Properties
  Accessible surface: 560.161  Positive charged surface: 406.616  Negative charged surface: 153.545  Volume: 340.125
  Hydrophobic surface: 437.732  Hydrophilic surface: 122.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.