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AURORAFEINCHEMIE-ZINC04081725

 MMsINC code: MMs00467020
Type: Neutral
Formula: C22H32O3
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)C
InChI:   InChI=1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18+,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.318  SlogP: 4.0844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170005  Sterimol/B1: 2.42012  Sterimol/B2: 3.49392  Sterimol/B3: 4.65258
  Sterimol/B4: 7.17387  Sterimol/L: 15.5987 
 
 Surface and Volume Properties
  Accessible surface: 542.954  Positive charged surface: 361.449  Negative charged surface: 181.506  Volume: 347
  Hydrophobic surface: 396.105  Hydrophilic surface: 146.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.