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PUBCHEM-ZINC03874184

 MMsINC code: MMs03082173
Type: Neutral
Formula: C22H32O3
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CC(C1=CC(=O)CCC12C)C
InChI:   InChI=1/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -4.55926  SlogP: 3.9403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220573  Sterimol/B1: 2.37343  Sterimol/B2: 3.48497  Sterimol/B3: 5.03367
  Sterimol/B4: 7.40039  Sterimol/L: 12.9083 
 
 Surface and Volume Properties
  Accessible surface: 531.197  Positive charged surface: 368.666  Negative charged surface: 162.531  Volume: 347.375
  Hydrophobic surface: 406.586  Hydrophilic surface: 124.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.