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CHEMBLOCK-ZINC01430638

 MMsINC code: MMs00523629
Type: Ionized
Formula: C16H18N3O5-
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cn(nc1)CCCC(=O)[O-]
InChI:   InChI=1/C16H19N3O5/c1-23-13-6-11(7-14(8-13)24-2)16(22)18-12-9-17-19(10-12)5-3-4-15(20)21/h6-10H,3-5H2,1-2H3,(H,18,22)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.336 g/mol  logS: -2.12566  SlogP: 0.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423408  Sterimol/B1: 3.07737  Sterimol/B2: 3.29308  Sterimol/B3: 4.44028
  Sterimol/B4: 7.02857  Sterimol/L: 19.4204 
 
 Surface and Volume Properties
  Accessible surface: 607.609  Positive charged surface: 423.606  Negative charged surface: 184.003  Volume: 308.75
  Hydrophobic surface: 416.109  Hydrophilic surface: 191.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00523628
CHEMBLOCK-ZINC01430638