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CHEMBLOCK-ZINC04689400

 MMsINC code: MMs00569352
Type: Ionized
Formula: C18H19N2O5-
SMILES:   O(C)c1cc(ccc1OC)C(NC(=O)Nc1ccccc1)CC(=O)[O-]
InChI:   InChI=1/C18H20N2O5/c1-24-15-9-8-12(10-16(15)25-2)14(11-17(21)22)20-18(23)19-13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.359 g/mol  logS: -3.43506  SlogP: 1.8021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146302  Sterimol/B1: 2.46415  Sterimol/B2: 3.82843  Sterimol/B3: 6.30164
  Sterimol/B4: 7.87852  Sterimol/L: 16.4465 
 
 Surface and Volume Properties
  Accessible surface: 611.704  Positive charged surface: 396.655  Negative charged surface: 215.049  Volume: 324.375
  Hydrophobic surface: 460.824  Hydrophilic surface: 150.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00569351
CHEMBLOCK-ZINC04689400