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ASINEX-ZINC00174428

 MMsINC code: MMs00084340
Type: Neutral
Formula: C11H15NO4
SMILES:   o1cccc1C(OCCN1CCOCC1)=O
InChI:   InChI=1/C11H15NO4/c13-11(10-2-1-6-15-10)16-9-5-12-3-7-14-8-4-12/h1-2,6H,3-5,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.70755  SlogP: 0.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123494  Sterimol/B1: 3.2608  Sterimol/B2: 3.74219  Sterimol/B3: 4.03558
  Sterimol/B4: 5.17288  Sterimol/L: 13.4856 
 
 Surface and Volume Properties
  Accessible surface: 457.47  Positive charged surface: 327.468  Negative charged surface: 130.002  Volume: 213.875
  Hydrophobic surface: 392.315  Hydrophilic surface: 65.155
 
 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


MMs00084341
ASINEX-ZINC00174428