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ASINEX-ZINC04384328

 MMsINC code: MMs00328988
Type: Neutral
Formula: C11H15NO2
SMILES:   O1CCCC1COc1ccc(N)cc1
InChI:   InChI=1/C11H15NO2/c12-9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h3-6,11H,1-2,7-8,12H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.85116  SlogP: 1.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334102  Sterimol/B1: 2.80344  Sterimol/B2: 2.88203  Sterimol/B3: 3.2115
  Sterimol/B4: 4.83305  Sterimol/L: 14.2736 
 
 Surface and Volume Properties
  Accessible surface: 425.172  Positive charged surface: 309.995  Negative charged surface: 115.177  Volume: 197.5
  Hydrophobic surface: 343.385  Hydrophilic surface: 81.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.