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NCID-ZINC01585410

 MMsINC code: MMs02241792
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C(=O)C(NC(=O)NC(Cc1ccccc1)C(OC)=O)Cc1ccccc1)C
InChI:   InChI=1/C21H24N2O5/c1-27-19(24)17(13-15-9-5-3-6-10-15)22-21(26)23-18(20(25)28-2)14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H2,22,23,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.07941  SlogP: 1.85414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178643  Sterimol/B1: 2.03768  Sterimol/B2: 2.09519  Sterimol/B3: 6.15988
  Sterimol/B4: 11.7322  Sterimol/L: 14.8403 
 
 Surface and Volume Properties
  Accessible surface: 678.922  Positive charged surface: 460.271  Negative charged surface: 218.651  Volume: 375
  Hydrophobic surface: 596.017  Hydrophilic surface: 82.905
 
 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.