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PUBCHEM-ZINC04638526

 MMsINC code: MMs03144292
Type: Neutral
Formula: C12H15NO4
SMILES:   OC(=O)C(Cc1ccc(N)cc1)CCC(O)=O
InChI:   InChI=1/C12H15NO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,9H,3,6-7,13H2,(H,14,15)(H,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -0.97264  SlogP: 1.37687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126709  Sterimol/B1: 2.3332  Sterimol/B2: 4.34994  Sterimol/B3: 4.50057
  Sterimol/B4: 5.17167  Sterimol/L: 12.1747 
 
 Surface and Volume Properties
  Accessible surface: 456.275  Positive charged surface: 284.973  Negative charged surface: 171.302  Volume: 221.625
  Hydrophobic surface: 212.083  Hydrophilic surface: 244.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03144293
PUBCHEM-ZINC04638526