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ENAMINE-ZINC07000961

 MMsINC code: MMs01718018
Type: Neutral
Formula: C19H17NO5
SMILES:   o1c2c(nc1/C(=C/c1cccc(OC)c1OC)/CC(O)=O)cccc2
InChI:   InChI=1/C19H17NO5/c1-23-16-9-5-6-12(18(16)24-2)10-13(11-17(21)22)19-20-14-7-3-4-8-15(14)25-19/h3-10H,11H2,1-2H3,(H,21,22)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.347 g/mol  logS: -4.0821  SlogP: 3.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411555  Sterimol/B1: 3.01836  Sterimol/B2: 3.28894  Sterimol/B3: 4.09133
  Sterimol/B4: 7.37271  Sterimol/L: 17.4603 
 
 Surface and Volume Properties
  Accessible surface: 589.401  Positive charged surface: 399.52  Negative charged surface: 189.882  Volume: 311.625
  Hydrophobic surface: 461.388  Hydrophilic surface: 128.013
 
 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


MMs01718019
ENAMINE-ZINC07000961