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PUBCHEM-ZINC01032242

 MMsINC code: MMs02760300
Type: Neutral
Formula: C21H24N2O4
SMILES:   OC1CC(N(C1)C(OCc1ccccc1)=O)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C21H24N2O4/c1-14-8-9-17(10-15(14)2)22-20(25)19-11-18(24)12-23(19)21(26)27-13-16-6-4-3-5-7-16/h3-10,18-19,24H,11-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.59418  SlogP: 3.28034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775136  Sterimol/B1: 2.59605  Sterimol/B2: 2.85321  Sterimol/B3: 5.27488
  Sterimol/B4: 8.48387  Sterimol/L: 18.7314 
 
 Surface and Volume Properties
  Accessible surface: 676.599  Positive charged surface: 434.297  Negative charged surface: 242.302  Volume: 360.875
  Hydrophobic surface: 562.06  Hydrophilic surface: 114.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.