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NCID-ZINC01609284

 MMsINC code: MMs02260514
Type: Neutral
Formula: C21H24N2O5
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(OC)=O)C
InChI:   InChI=1/C21H24N2O5/c1-14(22-20(25)16-9-11-17(27-2)12-10-16)19(24)23-18(21(26)28-3)13-15-7-5-4-6-8-15/h4-12,14,18H,13H2,1-3H3,(H,22,25)(H,23,24)/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.31871  SlogP: 1.71397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109204  Sterimol/B1: 2.17334  Sterimol/B2: 6.06506  Sterimol/B3: 6.85188
  Sterimol/B4: 7.36441  Sterimol/L: 17.1266 
 
 Surface and Volume Properties
  Accessible surface: 691.153  Positive charged surface: 449.794  Negative charged surface: 241.359  Volume: 372.25
  Hydrophobic surface: 573.483  Hydrophilic surface: 117.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.