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PUBCHEM-ZINC03601690

 MMsINC code: MMs03019056
Type: Ionized
Formula: C11H14NO2-
SMILES:   O=C([O-])C(C)c1ccc(NCC)cc1
InChI:   InChI=1/C11H15NO2/c1-3-12-10-6-4-9(5-7-10)8(2)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -2.00164  SlogP: 0.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714909  Sterimol/B1: 3.27428  Sterimol/B2: 3.50493  Sterimol/B3: 4.20047
  Sterimol/B4: 4.23702  Sterimol/L: 13.3859 
 
 Surface and Volume Properties
  Accessible surface: 418.264  Positive charged surface: 257.831  Negative charged surface: 160.433  Volume: 197.875
  Hydrophobic surface: 279.839  Hydrophilic surface: 138.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03019055
PUBCHEM-ZINC03601690