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CHEMDIV-ZINC04991840

 MMsINC code: MMs00977103
Type: Neutral
Formula: C12H13NO4
SMILES:   OC1N(CCC)C(=O)c2c1ccc(c2)C(O)=O
InChI:   InChI=1/C12H13NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6,10,14H,2,5H2,1H3,(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -1.72399  SlogP: 1.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395597  Sterimol/B1: 2.45793  Sterimol/B2: 3.29848  Sterimol/B3: 3.5389
  Sterimol/B4: 4.66652  Sterimol/L: 14.8221 
 
 Surface and Volume Properties
  Accessible surface: 441.061  Positive charged surface: 277.089  Negative charged surface: 163.971  Volume: 215.875
  Hydrophobic surface: 244.596  Hydrophilic surface: 196.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00977104
CHEMDIV-ZINC04991840