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ASINEX-ZINC04116245

 MMsINC code: MMs00304800
Type: Neutral
Formula: C14H17NO3
SMILES:   O(C)c1cc2c(n(C(C)C)c(C)c2C(O)=O)cc1
InChI:   InChI=1/C14H17NO3/c1-8(2)15-9(3)13(14(16)17)11-7-10(18-4)5-6-12(11)15/h5-8H,1-4H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.294 g/mol  logS: -2.55638  SlogP: 3.33292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963563  Sterimol/B1: 3.48288  Sterimol/B2: 3.75928  Sterimol/B3: 5.10159
  Sterimol/B4: 6.05759  Sterimol/L: 12.8509 
 
 Surface and Volume Properties
  Accessible surface: 473.311  Positive charged surface: 297.682  Negative charged surface: 169.941  Volume: 245.25
  Hydrophobic surface: 329.57  Hydrophilic surface: 143.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00304801
ASINEX-ZINC04116245