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KEYORGANICS-ZINC01385397

 MMsINC code: MMs02095910
Type: Neutral
Formula: C11H15NO2
SMILES:   O1N(C)C(CC1CO)c1ccccc1
InChI:   InChI=1/C11H15NO2/c1-12-11(7-10(8-13)14-12)9-5-3-2-4-6-9/h2-6,10-11,13H,7-8H2,1H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.42202  SlogP: 1.4512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179802  Sterimol/B1: 1.969  Sterimol/B2: 2.57252  Sterimol/B3: 4.24696
  Sterimol/B4: 6.15247  Sterimol/L: 12.2854 
 
 Surface and Volume Properties
  Accessible surface: 412.388  Positive charged surface: 294.379  Negative charged surface: 118.009  Volume: 199
  Hydrophobic surface: 355.761  Hydrophilic surface: 56.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.