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CHEMBLOCK-ZINC01421847

 MMsINC code: MMs00518825
Type: Ionized
Formula: C21H20NO6-
SMILES:   O(CC)c1cc(ccc1OCC)CCN1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O
InChI:   InChI=1/C21H21NO6/c1-3-27-17-8-5-13(11-18(17)28-4-2)9-10-22-19(23)15-7-6-14(21(25)26)12-16(15)20(22)24/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.392 g/mol  logS: -4.74913  SlogP: 1.68617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145159  Sterimol/B1: 2.45576  Sterimol/B2: 2.82894  Sterimol/B3: 3.05163
  Sterimol/B4: 8.10407  Sterimol/L: 20.6405 
 
 Surface and Volume Properties
  Accessible surface: 677.196  Positive charged surface: 407.827  Negative charged surface: 269.369  Volume: 357.75
  Hydrophobic surface: 462.609  Hydrophilic surface: 214.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00518824
CHEMBLOCK-ZINC01421847