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PUBCHEM-ZINC03676920

 MMsINC code: MMs03039050
Type: Ionized
Formula: C11H14NO3-
SMILES:   O(C)c1cc(ccc1C(N)C(=O)[O-])CC
InChI:   InChI=1/C11H15NO3/c1-3-7-4-5-8(9(6-7)15-2)10(12)11(13)14/h4-6,10H,3,12H2,1-2H3,(H,13,14)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.237 g/mol  logS: -2.34561  SlogP: 0.10277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988774  Sterimol/B1: 2.55353  Sterimol/B2: 3.44643  Sterimol/B3: 3.79792
  Sterimol/B4: 5.50098  Sterimol/L: 12.0336 
 
 Surface and Volume Properties
  Accessible surface: 416.34  Positive charged surface: 268.123  Negative charged surface: 148.217  Volume: 205.75
  Hydrophobic surface: 261.052  Hydrophilic surface: 155.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03039049
PUBCHEM-ZINC03676920