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PUBCHEM-ZINC05820072

 MMsINC code: MMs03399093
Type: Tautomer
Formula: C19H20N2O4
SMILES:   OC=1N(N(C(=O)C=1CCCC)c1cc(O)ccc1)c1cc(O)ccc1
InChI:   InChI=1/C19H20N2O4/c1-2-3-10-17-18(24)20(13-6-4-8-15(22)11-13)21(19(17)25)14-7-5-9-16(23)12-14/h4-9,11-12,22-24H,2-3,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -4.30112  SlogP: 3.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932097  Sterimol/B1: 3.01528  Sterimol/B2: 4.3516  Sterimol/B3: 6.04588
  Sterimol/B4: 6.17276  Sterimol/L: 15.5665 
 
 Surface and Volume Properties
  Accessible surface: 589.516  Positive charged surface: 373.669  Negative charged surface: 215.847  Volume: 323.625
  Hydrophobic surface: 403.19  Hydrophilic surface: 186.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03399092
PUBCHEM-ZINC05820072