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ASINEX-ZINC00187989

 MMsINC code: MMs00088065
Type: Ionized
Formula: C11H16NO3+
SMILES:   o1cccc1C(OC1CCC[NH+](C1)C)=O
InChI:   InChI=1/C11H15NO3/c1-12-6-2-4-9(8-12)15-11(13)10-5-3-7-14-10/h3,5,7,9H,2,4,6,8H2,1H3/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.94406  SlogP: 0.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718638  Sterimol/B1: 2.39656  Sterimol/B2: 2.57118  Sterimol/B3: 3.72047
  Sterimol/B4: 6.06699  Sterimol/L: 13.7281 
 
 Surface and Volume Properties
  Accessible surface: 441.308  Positive charged surface: 316.588  Negative charged surface: 124.72  Volume: 209.875
  Hydrophobic surface: 351.011  Hydrophilic surface: 90.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00088064
ASINEX-ZINC00187989