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ACROSORGANICS-ZINC01606505

 MMsINC code: MMs00009854
Type: Tautomer
Formula: C19H20N2O3
SMILES:   OC=1N(N(C(=O)C=1CCCC)c1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22-23H,2-3,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.66307  SlogP: 4.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820206  Sterimol/B1: 2.51011  Sterimol/B2: 4.36846  Sterimol/B3: 5.07863
  Sterimol/B4: 6.49344  Sterimol/L: 15.8704 
 
 Surface and Volume Properties
  Accessible surface: 574.153  Positive charged surface: 364.177  Negative charged surface: 209.975  Volume: 317.5
  Hydrophobic surface: 438.999  Hydrophilic surface: 135.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00009852
ACROSORGANICS-ZINC01606505