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COMGENEX-ZINC06838957

 MMsINC code: MMs01216841
Type: Tautomer
Formula: C20H21NO3
SMILES:   O(C)c1cc(ccc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C20H21NO3/c1-3-13-6-5-9-16-18(12-21-20(13)16)17(11-19(22)23)14-7-4-8-15(10-14)24-2/h4-10,12,17,21H,3,11H2,1-2H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -3.9561  SlogP: 4.34547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163106  Sterimol/B1: 3.50313  Sterimol/B2: 4.62588  Sterimol/B3: 6.13682
  Sterimol/B4: 6.37178  Sterimol/L: 15.87 
 
 Surface and Volume Properties
  Accessible surface: 577.515  Positive charged surface: 376.847  Negative charged surface: 196.678  Volume: 321.5
  Hydrophobic surface: 428.26  Hydrophilic surface: 149.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01216840
COMGENEX-ZINC06838957