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ACROSORGANICS-ZINC03977771

 MMsINC code: MMs00016449
Type: Tautomer
Formula: C20H20N2O3
SMILES:   OC=1N2C(C3C(Cc4c5c3c[nH]c5ccc4)C2(C)C)C(=O)C=1C(=O)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/h4-6,8,12,16-17,21,25H,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)=105.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -3.61007  SlogP: 2.82787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0761434  Sterimol/B1: 2.74957  Sterimol/B2: 2.91943  Sterimol/B3: 4.30053
  Sterimol/B4: 7.43715  Sterimol/L: 15.1136 
 
 Surface and Volume Properties
  Accessible surface: 531.091  Positive charged surface: 325.959  Negative charged surface: 201.497  Volume: 315.375
  Hydrophobic surface: 362.66  Hydrophilic surface: 168.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs00016447
ACROSORGANICS-ZINC03977771