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ASINEX-ZINC04755931

 MMsINC code: MMs00369601
Type: Neutral
Formula: C13H17NO4
SMILES:   o1cccc1\C=C\C(OCCN1CCOCC1)=O
InChI:   InChI=1/C13H17NO4/c15-13(4-3-12-2-1-8-17-12)18-11-7-14-5-9-16-10-6-14/h1-4,8H,5-7,9-11H2/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.21337  SlogP: 1.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072647  Sterimol/B1: 3.28334  Sterimol/B2: 3.70909  Sterimol/B3: 4.12661
  Sterimol/B4: 5.21917  Sterimol/L: 15.6982 
 
 Surface and Volume Properties
  Accessible surface: 509.362  Positive charged surface: 353.142  Negative charged surface: 156.22  Volume: 243.875
  Hydrophobic surface: 449.846  Hydrophilic surface: 59.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00369602
ASINEX-ZINC04755931