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ASINEX-ZINC00174428

 MMsINC code: MMs00084341
Type: Ionized
Formula: C11H16NO4+
SMILES:   o1cccc1C(OCC[NH+]1CCOCC1)=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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.252 g/mol  logS: -1.68316  SlogP: -0.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147206  Sterimol/B1: 2.97477  Sterimol/B2: 3.58044  Sterimol/B3: 4.16836
  Sterimol/B4: 5.94906  Sterimol/L: 12.1657 
 
 Surface and Volume Properties
  Accessible surface: 449.576  Positive charged surface: 327.608  Negative charged surface: 121.968  Volume: 219.25
  Hydrophobic surface: 369.974  Hydrophilic surface: 79.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00084340
ASINEX-ZINC00174428