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PUBCHEM-ZINC06241700

 MMsINC code: MMs03632589
Type: Ionized
Formula: C12H12NO3-
SMILES:   O=C(Nc1ccc(cc1)C(=O)[O-])C1CCC1
InChI:   InChI=1/C12H13NO3/c14-11(8-2-1-3-8)13-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H2,(H,13,14)(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.232 g/mol  logS: -2.6409  SlogP: 0.7887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401785  Sterimol/B1: 2.68624  Sterimol/B2: 2.83722  Sterimol/B3: 3.21174
  Sterimol/B4: 4.87559  Sterimol/L: 14.7114 
 
 Surface and Volume Properties
  Accessible surface: 433.289  Positive charged surface: 110.307  Negative charged surface: 156.273  Volume: 207.125
  Hydrophobic surface: 307.034  Hydrophilic surface: 126.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03632588
PUBCHEM-ZINC06241700