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PUBCHEM-ZINC04671124

 MMsINC code: MMs03151197
Type: Neutral
Formula: C11H13NO4
SMILES:   Oc1cc(C)c(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C11H13NO4/c1-7-6-8(13)2-3-9(7)12-10(14)4-5-11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.14517  SlogP: 1.50392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227293  Sterimol/B1: 1.969  Sterimol/B2: 2.64278  Sterimol/B3: 2.83473
  Sterimol/B4: 6.77985  Sterimol/L: 14.9761 
 
 Surface and Volume Properties
  Accessible surface: 439.798  Positive charged surface: 277.524  Negative charged surface: 162.274  Volume: 206.125
  Hydrophobic surface: 257.837  Hydrophilic surface: 181.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03151198
PUBCHEM-ZINC04671124