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PUBCHEM-ZINC02172631

 MMsINC code: MMs02880720
Type: Neutral
Formula: C20H23N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN(C(OCc1ccccc1)=O)C)C(=O)N
InChI:   InChI=1/C20H23N3O5/c1-23(20(27)28-13-15-5-3-2-4-6-15)12-18(25)22-17(19(21)26)11-14-7-9-16(24)10-8-14/h2-10,17,24H,11-13H2,1H3,(H2,21,26)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -3.42039  SlogP: 1.43977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069856  Sterimol/B1: 3.66534  Sterimol/B2: 3.87736  Sterimol/B3: 4.346
  Sterimol/B4: 8.24123  Sterimol/L: 18.5931 
 
 Surface and Volume Properties
  Accessible surface: 688.652  Positive charged surface: 443.405  Negative charged surface: 245.247  Volume: 366.5
  Hydrophobic surface: 479.938  Hydrophilic surface: 208.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.