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PUBCHEM-ZINC03871694

 MMsINC code: MMs03080645
Type: Neutral
Formula: C21H24N2O5
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)C)C
InChI:   InChI=1/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -3.91374  SlogP: 2.58977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694114  Sterimol/B1: 2.14726  Sterimol/B2: 4.04833  Sterimol/B3: 5.11047
  Sterimol/B4: 9.95241  Sterimol/L: 18.0444 
 
 Surface and Volume Properties
  Accessible surface: 702.246  Positive charged surface: 414.039  Negative charged surface: 288.207  Volume: 371.75
  Hydrophobic surface: 518.114  Hydrophilic surface: 184.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.