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PUBCHEM-ZINC02526007

 MMsINC code: MMs02893609
Type: Neutral
Formula: C20H19NO3
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cc(cc2)CC)c(C(O)=O)c1C
InChI:   InChI=1/C20H19NO3/c1-4-13-5-10-17-16(11-13)18(20(22)23)12(2)19(21-17)14-6-8-15(24-3)9-7-14/h5-11H,4H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.53799  SlogP: 4.47939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387335  Sterimol/B1: 2.32321  Sterimol/B2: 3.77193  Sterimol/B3: 4.29895
  Sterimol/B4: 6.34847  Sterimol/L: 18.3018 
 
 Surface and Volume Properties
  Accessible surface: 573.132  Positive charged surface: 357.832  Negative charged surface: 208.085  Volume: 313.25
  Hydrophobic surface: 442.721  Hydrophilic surface: 130.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02893610
PUBCHEM-ZINC02526007