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ASINEX-ZINC04343580

 MMsINC code: MMs00326357
Type: Neutral
Formula: C11H15NO2
SMILES:   O1CCCC1COc1ccccc1N
InChI:   InChI=1/C11H15NO2/c12-10-5-1-2-6-11(10)14-8-9-4-3-7-13-9/h1-2,5-6,9H,3-4,7-8,12H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.842 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: 0.0407761  Sterimol/B1: 2.89077  Sterimol/B2: 3.29349  Sterimol/B3: 3.4537
  Sterimol/B4: 5.09643  Sterimol/L: 13.424 
 
 Surface and Volume Properties
  Accessible surface: 421.352  Positive charged surface: 307.088  Negative charged surface: 114.264  Volume: 197
  Hydrophobic surface: 350.57  Hydrophilic surface: 70.782
 
 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.