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ACROSORGANICS-ZINC03977772

 MMsINC code: MMs00016454
Type: Tautomer
Formula: C20H20N2O3
SMILES:   OC=1C2N(C(=O)C=1C(=O)C)C(C1C2c2c3c(C1)cccc3[nH]c2)(C)C
InChI:   InChI=1/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.39145  SlogP: 2.82787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132869  Sterimol/B1: 2.24317  Sterimol/B2: 3.91844  Sterimol/B3: 4.98472
  Sterimol/B4: 6.33481  Sterimol/L: 14.804 
 
 Surface and Volume Properties
  Accessible surface: 527.685  Positive charged surface: 313.915  Negative charged surface: 209.435  Volume: 313.875
  Hydrophobic surface: 360.644  Hydrophilic surface: 167.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00016452
ACROSORGANICS-ZINC03977772