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COMGENEX-ZINC06687901

 MMsINC code: MMs01182488
Type: Ionized
Formula: C20H19N2O4-
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4/c1-13-7-9-15(10-8-13)16-12-18(26-22-16)19(23)21-17(20(24)25)11-14-5-3-2-4-6-14/h2-10,17-18H,11-12H2,1H3,(H,21,23)(H,24,25)/p-1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.382 g/mol  logS: -4.68025  SlogP: 0.96539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349455  Sterimol/B1: 3.49251  Sterimol/B2: 3.68863  Sterimol/B3: 5.13258
  Sterimol/B4: 5.85441  Sterimol/L: 17.8436 
 
 Surface and Volume Properties
  Accessible surface: 615.113  Positive charged surface: 327.101  Negative charged surface: 288.012  Volume: 338.5
  Hydrophobic surface: 462.822  Hydrophilic surface: 152.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01182487
COMGENEX-ZINC06687901