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NCID-ZINC00405574

 MMsINC code: MMs02216745
Type: Neutral
Formula: C11H15NO
SMILES:   O=C(Nc1ccc(cc1)C)CCC
InChI:   InChI=1/C11H15NO/c1-3-4-11(13)12-10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -2.78524  SlogP: 2.73362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265155  Sterimol/B1: 2.60517  Sterimol/B2: 2.90093  Sterimol/B3: 3.42512
  Sterimol/B4: 4.24151  Sterimol/L: 14.359 
 
 Surface and Volume Properties
  Accessible surface: 423.439  Positive charged surface: 279.819  Negative charged surface: 143.619  Volume: 192
  Hydrophobic surface: 356.257  Hydrophilic surface: 67.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.