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PUBCHEM-ZINC05317067

 MMsINC code: MMs03238563
Type: Ionized
Formula: C11H14NO2-
SMILES:   O=C([O-])C(Cc1cc(N)ccc1)CC
InChI:   InChI=1/C11H15NO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9H,2,6,12H2,1H3,(H,13,14)/p-1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -1.99599  SlogP: 0.58737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171548  Sterimol/B1: 2.39589  Sterimol/B2: 2.54346  Sterimol/B3: 4.78916
  Sterimol/B4: 5.32003  Sterimol/L: 11.2347 
 
 Surface and Volume Properties
  Accessible surface: 410.076  Positive charged surface: 245.944  Negative charged surface: 164.132  Volume: 196.875
  Hydrophobic surface: 251.748  Hydrophilic surface: 158.328
 
 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:


MMs03238562
PUBCHEM-ZINC05317067