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CHEMBRIDGE-ZINC04957968

 MMsINC code: MMs00815726
Type: Ionized
Formula: C16H14NO5-
SMILES:   O(C)c1cc(OC)ccc1\C=N\c1cc(C(=O)[O-])c(O)cc1
InChI:   InChI=1/C16H15NO5/c1-21-12-5-3-10(15(8-12)22-2)9-17-11-4-6-14(18)13(7-11)16(19)20/h3-9,18H,1-2H3,(H,19,20)/p-1/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.29 g/mol  logS: -3.27828  SlogP: 1.5235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072798  Sterimol/B1: 2.67787  Sterimol/B2: 3.91357  Sterimol/B3: 4.52224
  Sterimol/B4: 6.18206  Sterimol/L: 16.9892 
 
 Surface and Volume Properties
  Accessible surface: 534.199  Positive charged surface: 337.072  Negative charged surface: 197.127  Volume: 278.125
  Hydrophobic surface: 391.657  Hydrophilic surface: 142.542
 
 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:


MMs00815725
CHEMBRIDGE-ZINC04957968