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ASINEX-ZINC04713583

 MMsINC code: MMs00363076
Type: Ionized
Formula: C17H18NO4-
SMILES:   O=C(C)c1ccc(NC(=O)C2CC=C(CC2C(=O)[O-])C)cc1
InChI:   InChI=1/C17H19NO4/c1-10-3-8-14(15(9-10)17(21)22)16(20)18-13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,21,22)/p-1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.334 g/mol  logS: -2.41739  SlogP: 1.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977564  Sterimol/B1: 2.15899  Sterimol/B2: 2.36917  Sterimol/B3: 5.66745
  Sterimol/B4: 6.72646  Sterimol/L: 15.4426 
 
 Surface and Volume Properties
  Accessible surface: 536.384  Positive charged surface: 312.207  Negative charged surface: 224.177  Volume: 288.125
  Hydrophobic surface: 394.823  Hydrophilic surface: 141.561
 
 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:


MMs00363075
ASINEX-ZINC04713583