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PUBCHEM-ZINC03676885

 MMsINC code: MMs03039030
Type: Ionized
Formula: C10H12NO3-
SMILES:   O(C)c1cc(cc(c1)C)C(N)C(=O)[O-]
InChI:   InChI=1/C10H13NO3/c1-6-3-7(9(11)10(12)13)5-8(4-6)14-2/h3-5,9H,11H2,1-2H3,(H,12,13)/p-1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -1.83039  SlogP: -0.15118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962636  Sterimol/B1: 2.26183  Sterimol/B2: 3.36542  Sterimol/B3: 3.99928
  Sterimol/B4: 7.57043  Sterimol/L: 10.913 
 
 Surface and Volume Properties
  Accessible surface: 402.579  Positive charged surface: 249.513  Negative charged surface: 153.066  Volume: 187.875
  Hydrophobic surface: 260.257  Hydrophilic surface: 142.322
 
 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:


MMs03039029
PUBCHEM-ZINC03676885