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ASINEX-ZINC00798803

 MMsINC code: MMs00169159
Type: Ionized
Formula: C20H17N2O5-
SMILES:   O1c2cc(ccc2OC1)C1N(N=C(C1)c1ccccc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C20H18N2O5/c23-19(8-9-20(24)25)22-16(11-15(21-22)13-4-2-1-3-5-13)14-6-7-17-18(10-14)27-12-26-17/h1-7,10,16H,8-9,11-12H2,(H,24,25)/p-1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.365 g/mol  logS: -3.73695  SlogP: 1.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123971  Sterimol/B1: 3.30954  Sterimol/B2: 3.56883  Sterimol/B3: 4.57211
  Sterimol/B4: 10.0206  Sterimol/L: 16.0846 
 
 Surface and Volume Properties
  Accessible surface: 612.407  Positive charged surface: 360.771  Negative charged surface: 251.636  Volume: 334.25
  Hydrophobic surface: 431.358  Hydrophilic surface: 181.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00169158
ASINEX-ZINC00798803