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SIAL-ZINC04535691

 MMsINC code: MMs03919233
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H22N2O5/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.93282  SlogP: 2.37977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677372  Sterimol/B1: 2.09644  Sterimol/B2: 3.3504  Sterimol/B3: 4.96084
  Sterimol/B4: 8.13332  Sterimol/L: 18.4186 
 
 Surface and Volume Properties
  Accessible surface: 650.29  Positive charged surface: 384.229  Negative charged surface: 266.06  Volume: 353.375
  Hydrophobic surface: 457.406  Hydrophilic surface: 192.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03919234
SIAL-ZINC04535691