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PUBCHEM-ZINC06200107

 MMsINC code: MMs03607525
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)C1C(C2C(CC1O)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(O)=O
InChI:   InChI=1/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17+,18+,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -2.4797  SlogP: 2.28767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924686  Sterimol/B1: 3.70531  Sterimol/B2: 3.7942  Sterimol/B3: 4.07458
  Sterimol/B4: 6.80433  Sterimol/L: 18.0735 
 
 Surface and Volume Properties
  Accessible surface: 633.484  Positive charged surface: 502.953  Negative charged surface: 124.995  Volume: 370.625
  Hydrophobic surface: 491.99  Hydrophilic surface: 141.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.