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AURORAFEINCHEMIE-ZINC02132637

 MMsINC code: MMs00451218
Type: Ionized
Formula: C23H22NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(CCCC)C(=O)[O-])c2)C(=CC1=O)c1ccccc1
InChI:   InChI=1/C23H23NO6/c1-2-3-9-19(23(27)28)24-21(25)14-29-16-10-11-17-18(15-7-5-4-6-8-15)13-22(26)30-20(17)12-16/h4-8,10-13,19H,2-3,9,14H2,1H3,(H,24,25)(H,27,28)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.43 g/mol  logS: -6.58715  SlogP: 1.65829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622688  Sterimol/B1: 3.20922  Sterimol/B2: 3.50604  Sterimol/B3: 5.06871
  Sterimol/B4: 8.17344  Sterimol/L: 18.9225 
 
 Surface and Volume Properties
  Accessible surface: 715.64  Positive charged surface: 415.975  Negative charged surface: 299.665  Volume: 383.875
  Hydrophobic surface: 497.608  Hydrophilic surface: 218.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00451217
AURORAFEINCHEMIE-ZINC02132637