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PUBCHEM-ZINC06380857

 MMsINC code: MMs03694854
Type: Ionized
Formula: C12H14NO3-
SMILES:   Oc1ccccc1\C=N\C(CCC)C(=O)[O-]
InChI:   InChI=1/C12H15NO3/c1-2-5-10(12(15)16)13-8-9-6-3-4-7-11(9)14/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/p-1/b13-8+/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.4243  SlogP: 0.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800861  Sterimol/B1: 2.43165  Sterimol/B2: 2.76244  Sterimol/B3: 4.3313
  Sterimol/B4: 6.86794  Sterimol/L: 13.495 
 
 Surface and Volume Properties
  Accessible surface: 448.553  Positive charged surface: 260.304  Negative charged surface: 188.249  Volume: 215.875
  Hydrophobic surface: 312.923  Hydrophilic surface: 135.63
 
 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:


MMs03694853
PUBCHEM-ZINC06380857