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AURORAFEINCHEMIE-ZINC02151842

 MMsINC code: MMs00451697
Type: Ionized
Formula: C20H24NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(CC)C)C(=O)[O-])c2)C(=CC1=O)CCC
InChI:   InChI=1/C20H25NO6/c1-4-6-13-9-18(23)27-16-10-14(7-8-15(13)16)26-11-17(22)21-19(20(24)25)12(3)5-2/h7-10,12,19H,4-6,11H2,1-3H3,(H,21,22)(H,24,25)/p-1/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.413 g/mol  logS: -5.85705  SlogP: 1.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298206  Sterimol/B1: 2.36657  Sterimol/B2: 3.50988  Sterimol/B3: 3.74211
  Sterimol/B4: 8.59239  Sterimol/L: 19.7694 
 
 Surface and Volume Properties
  Accessible surface: 667.243  Positive charged surface: 400.36  Negative charged surface: 266.884  Volume: 358.75
  Hydrophobic surface: 420.504  Hydrophilic surface: 246.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00451696
AURORAFEINCHEMIE-ZINC02151842