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PUBCHEM-ZINC03677080

 MMsINC code: MMs03039198
Type: Ionized
Formula: C11H14NO2-
SMILES:   O=C([O-])C(N)(C)c1ccc(cc1C)C
InChI:   InChI=1/C11H15NO2/c1-7-4-5-9(8(2)6-7)11(3,12)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.238 g/mol  logS: -2.58114  SlogP: 0.53874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970685  Sterimol/B1: 3.45282  Sterimol/B2: 3.61632  Sterimol/B3: 4.02334
  Sterimol/B4: 4.90037  Sterimol/L: 11.0658 
 
 Surface and Volume Properties
  Accessible surface: 390.087  Positive charged surface: 213.903  Negative charged surface: 176.184  Volume: 196.625
  Hydrophobic surface: 273.071  Hydrophilic surface: 117.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03039197
PUBCHEM-ZINC03677080