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IBS-ZINC04029344

 MMsINC code: MMs01875886
Type: Neutral
Formula: C23H24N2O5
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)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.12534  SlogP: 3.61787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216503  Sterimol/B1: 2.4868  Sterimol/B2: 2.51919  Sterimol/B3: 6.61954
  Sterimol/B4: 10.7313  Sterimol/L: 14.6933 
 
 Surface and Volume Properties
  Accessible surface: 631.011  Positive charged surface: 428.48  Negative charged surface: 197.891  Volume: 380.625
  Hydrophobic surface: 497.045  Hydrophilic surface: 133.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01875887
IBS-ZINC04029344