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ACROSORGANICS-ZINC00621911

 MMsINC code: MMs00008065
Type: Neutral
Formula: C23H20N2O4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ncccc1)C(O)=O
InChI:   InChI=1/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -4.81263  SlogP: 3.61597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483424  Sterimol/B1: 2.27382  Sterimol/B2: 4.38295  Sterimol/B3: 4.98834
  Sterimol/B4: 7.20561  Sterimol/L: 16.6336 
 
 Surface and Volume Properties
  Accessible surface: 645.326  Positive charged surface: 368.061  Negative charged surface: 267.533  Volume: 366.875
  Hydrophobic surface: 516.127  Hydrophilic surface: 129.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00008066
ACROSORGANICS-ZINC00621911