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CHEMDIV-ZINC04563662

 MMsINC code: MMs00937523
Type: Ionized
Formula: C21H22NO7-
SMILES:   O(CC)c1cccc(C2N(C)C(=O)c3c(cc(OC)c(OC)c3)C2C(=O)[O-])c1O
InChI:   InChI=1/C21H23NO7/c1-5-29-14-8-6-7-11(19(14)23)18-17(21(25)26)12-9-15(27-3)16(28-4)10-13(12)20(24)22(18)2/h6-10,17-18,23H,5H2,1-4H3,(H,25,26)/p-1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.407 g/mol  logS: -3.62404  SlogP: 1.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15705  Sterimol/B1: 3.76779  Sterimol/B2: 4.77461  Sterimol/B3: 5.93836
  Sterimol/B4: 6.02894  Sterimol/L: 17.2739 
 
 Surface and Volume Properties
  Accessible surface: 638.338  Positive charged surface: 461.406  Negative charged surface: 176.932  Volume: 369.75
  Hydrophobic surface: 478.271  Hydrophilic surface: 160.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00937522
CHEMDIV-ZINC04563662