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ASINEX-ZINC00240708

 MMsINC code: MMs00097113
Type: Neutral
Formula: C18H17NO5
SMILES:   O1c2cc(N\C=C\C(=O)c3cc(OC)c(OC)cc3)ccc2OC1
InChI:   InChI=1/C18H17NO5/c1-21-15-5-3-12(9-17(15)22-2)14(20)7-8-19-13-4-6-16-18(10-13)24-11-23-16/h3-10,19H,11H2,1-2H3/b8-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.336 g/mol  logS: -3.60902  SlogP: 3.241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00502005  Sterimol/B1: 1.969  Sterimol/B2: 2.38525  Sterimol/B3: 2.77625
  Sterimol/B4: 7.58689  Sterimol/L: 19.7363 
 
 Surface and Volume Properties
  Accessible surface: 599.347  Positive charged surface: 403.909  Negative charged surface: 195.438  Volume: 305
  Hydrophobic surface: 472.797  Hydrophilic surface: 126.55
 
 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


MMs00097114
ASINEX-ZINC00240708