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KEYORGANICS-ZINC00168561

 MMsINC code: MMs02092989
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6208 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: 0.169722  Sterimol/B1: 1.98337  Sterimol/B2: 3.2981  Sterimol/B3: 4.1531
  Sterimol/B4: 6.1008  Sterimol/L: 13.0034 
 
 Surface and Volume Properties
  Accessible surface: 417.624  Positive charged surface: 299.772  Negative charged surface: 117.852  Volume: 197.125
  Hydrophobic surface: 360.631  Hydrophilic surface: 56.993
 
 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.