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ACROSORGANICS-ZINC03977772

 MMsINC code: MMs00016456
Type: Tautomer
Formula: C20H20N2O3
SMILES:   O=C\1C2N(C(=O)/C/1=C(\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/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9+/t12-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.975 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: 0.119092  Sterimol/B1: 2.5571  Sterimol/B2: 4.30386  Sterimol/B3: 4.79375
  Sterimol/B4: 6.05259  Sterimol/L: 15.0225 
 
 Surface and Volume Properties
  Accessible surface: 531.193  Positive charged surface: 321.905  Negative charged surface: 205.853  Volume: 314.5
  Hydrophobic surface: 358.748  Hydrophilic surface: 172.445
 
 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