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AURORAFEINCHEMIE-ZINC02124184

 MMsINC code: MMs00450924
Type: Ionized
Formula: C21H22NO7-
SMILES:   O(CC(=O)NC(C(C)C)C(=O)[O-])c1cc(O)c(cc1)C(=O)COc1ccccc1
InChI:   InChI=1/C21H23NO7/c1-13(2)20(21(26)27)22-19(25)12-29-15-8-9-16(17(23)10-15)18(24)11-28-14-6-4-3-5-7-14/h3-10,13,20,23H,11-12H2,1-2H3,(H,22,25)(H,26,27)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.407 g/mol  logS: -4.38255  SlogP: 0.9234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204654  Sterimol/B1: 3.37959  Sterimol/B2: 4.34241  Sterimol/B3: 4.60816
  Sterimol/B4: 6.55364  Sterimol/L: 22.2124 
 
 Surface and Volume Properties
  Accessible surface: 706.056  Positive charged surface: 397.305  Negative charged surface: 308.751  Volume: 372.25
  Hydrophobic surface: 479.606  Hydrophilic surface: 226.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00450923
AURORAFEINCHEMIE-ZINC02124184