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ASINEX-ZINC00059880

 MMsINC code: MMs00066779
Type: Neutral
Formula: C16H19NO5
SMILES:   O(C)c1cc2c(n(CCC(O)=O)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C16H19NO5/c1-4-22-16(20)15-10(2)17(8-7-14(18)19)13-6-5-11(21-3)9-12(13)15/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.51926  SlogP: 2.87612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107975  Sterimol/B1: 2.25525  Sterimol/B2: 4.2354  Sterimol/B3: 5.07297
  Sterimol/B4: 8.96404  Sterimol/L: 14.4747 
 
 Surface and Volume Properties
  Accessible surface: 565.381  Positive charged surface: 368.058  Negative charged surface: 191.624  Volume: 290
  Hydrophobic surface: 395.95  Hydrophilic surface: 169.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00066780
ASINEX-ZINC00059880