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ACROSORGANICS-ZINC03977772

 MMsINC code: MMs00016453
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)=132.545 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: 0.119676  Sterimol/B1: 2.48247  Sterimol/B2: 3.0045  Sterimol/B3: 4.16795
  Sterimol/B4: 8.07488  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 528.889  Positive charged surface: 328.304  Negative charged surface: 196.921  Volume: 313.75
  Hydrophobic surface: 365.208  Hydrophilic surface: 163.681
 
 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:


MMs00016452
ACROSORGANICS-ZINC03977772