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PUBCHEM-ZINC03762072

 MMsINC code: MMs03073838
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCC(CC1)C(O)=O)c1ncccc1C
InChI:   InChI=1/C21H26N2O4/c1-14-5-4-10-22-19(14)20(23-11-8-15(9-12-23)21(24)25)17-13-16(26-2)6-7-18(17)27-3/h4-7,10,13,15,20H,8-9,11-12H2,1-3H3,(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -2.48494  SlogP: 3.38872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285388  Sterimol/B1: 3.10221  Sterimol/B2: 3.41281  Sterimol/B3: 6.61183
  Sterimol/B4: 10.2667  Sterimol/L: 14.0745 
 
 Surface and Volume Properties
  Accessible surface: 619.9  Positive charged surface: 471.548  Negative charged surface: 148.352  Volume: 362.25
  Hydrophobic surface: 517.116  Hydrophilic surface: 102.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.