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CHEMDIV-ZINC04707174

 MMsINC code: MMs00942934
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C(C)c1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-14(16-5-3-2-4-6-16)23-12-17(10-20(23)24)21(25)22-11-15-7-8-18-19(9-15)27-13-26-18/h2-9,14,17H,10-13H2,1H3,(H,22,25)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.43504  SlogP: 3.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531993  Sterimol/B1: 3.22953  Sterimol/B2: 3.28899  Sterimol/B3: 4.14167
  Sterimol/B4: 7.42368  Sterimol/L: 18.2899 
 
 Surface and Volume Properties
  Accessible surface: 622.623  Positive charged surface: 401.963  Negative charged surface: 220.66  Volume: 350.75
  Hydrophobic surface: 490.948  Hydrophilic surface: 131.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.