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ASINEX-ZINC00097691

 MMsINC code: MMs00074303
Type: Neutral
Formula: C18H18N2O4
SMILES:   o1cccc1CNc1c2c(ncc1C(OCC)=O)c(OC)ccc2
InChI:   InChI=1/C18H18N2O4/c1-3-23-18(21)14-11-20-17-13(7-4-8-15(17)22-2)16(14)19-10-12-6-5-9-24-12/h4-9,11H,3,10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.04867  SlogP: 3.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265017  Sterimol/B1: 1.9948  Sterimol/B2: 2.5301  Sterimol/B3: 2.96914
  Sterimol/B4: 11.8555  Sterimol/L: 14.7857 
 
 Surface and Volume Properties
  Accessible surface: 585.729  Positive charged surface: 399.912  Negative charged surface: 180.953  Volume: 311.125
  Hydrophobic surface: 486.304  Hydrophilic surface: 99.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.