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IBS-ZINC04029345

 MMsINC code: MMs01875889
Type: Ionized
Formula: C23H23N2O5-
SMILES:   O(C)c1ccc(OC)cc1C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(=O)[O-]
InChI:   InChI=1/C23H24N2O5/c1-4-20(26)25-18(23(27)28)12-15-14-7-5-6-8-17(14)24-21(15)22(25)16-11-13(29-2)9-10-19(16)30-3/h5-11,18,22,24H,4,12H2,1-3H3,(H,27,28)/p-1/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.446 g/mol  logS: -4.38579  SlogP: 2.28317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245992  Sterimol/B1: 2.22909  Sterimol/B2: 3.10712  Sterimol/B3: 6.96276
  Sterimol/B4: 12.366  Sterimol/L: 14.6672 
 
 Surface and Volume Properties
  Accessible surface: 642.667  Positive charged surface: 411.291  Negative charged surface: 226.011  Volume: 386.5
  Hydrophobic surface: 500.587  Hydrophilic surface: 142.08
 
 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:


MMs01875888
IBS-ZINC04029345