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ENAMINE-ZINC00496600

 MMsINC code: MMs01231656
Type: Neutral
Formula: C18H17NO5
SMILES:   O1c2cc(NC(=O)\C=C\c3cc(OC)c(OC)cc3)ccc2OC1
InChI:   InChI=1/C18H17NO5/c1-21-14-6-3-12(9-16(14)22-2)4-8-18(20)19-13-5-7-15-17(10-13)24-11-23-15/h3-10H,11H2,1-2H3,(H,19,20)/b8-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -3.91655  SlogP: 3.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166844  Sterimol/B1: 2.09608  Sterimol/B2: 2.80256  Sterimol/B3: 3.42848
  Sterimol/B4: 7.46442  Sterimol/L: 18.9961 
 
 Surface and Volume Properties
  Accessible surface: 593.435  Positive charged surface: 411.871  Negative charged surface: 181.564  Volume: 305
  Hydrophobic surface: 474.619  Hydrophilic surface: 118.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.