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AURORAFEINCHEMIE-ZINC04085608

 MMsINC code: MMs00468165
Type: Ionized
Formula: C21H18NO8-
SMILES:   O\1c2c(ccc(OCC(=O)NC(C(=O)[O-])CO)c2)C(=O)/C/1=C/c1ccc(OC)cc
1
InChI:   InChI=1/C21H19NO8/c1-28-13-4-2-12(3-5-13)8-18-20(25)15-7-6-14(9-17(15)30-18)29-11-19(24)22-16(10-23)21(26)27/h2-9,16,23H,10-11H2,1H3,(H,22,24)(H,26,27)/p-1/b18-8-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.374 g/mol  logS: -4.87557  SlogP: -0.0828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180153  Sterimol/B1: 2.4364  Sterimol/B2: 2.54627  Sterimol/B3: 4.38257
  Sterimol/B4: 8.1311  Sterimol/L: 22.7987 
 
 Surface and Volume Properties
  Accessible surface: 704.942  Positive charged surface: 424.543  Negative charged surface: 280.398  Volume: 366
  Hydrophobic surface: 470.612  Hydrophilic surface: 234.33
 
 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:


MMs00468164
AURORAFEINCHEMIE-ZINC04085608