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ENAMINE-ZINC05798225

 MMsINC code: MMs01640486
Type: Neutral
Formula: C19H15NO5
SMILES:   o1c2c(nc1/C(=C\c1cc3OCCOc3cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C19H15NO5/c21-18(22)11-13(19-20-14-3-1-2-4-15(14)25-19)9-12-5-6-16-17(10-12)24-8-7-23-16/h1-6,9-10H,7-8,11H2,(H,21,22)/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.331 g/mol  logS: -4.23094  SlogP: 3.6143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253709  Sterimol/B1: 2.78924  Sterimol/B2: 2.83795  Sterimol/B3: 3.45472
  Sterimol/B4: 7.35033  Sterimol/L: 18.2025 
 
 Surface and Volume Properties
  Accessible surface: 571.915  Positive charged surface: 366.426  Negative charged surface: 205.488  Volume: 303.75
  Hydrophobic surface: 439.047  Hydrophilic surface: 132.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01640487
ENAMINE-ZINC05798225