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PUBCHEM-ZINC06068794

 MMsINC code: MMs03521686
Type: Neutral
Formula: C12H15NO5
SMILES:   OC(=O)CCc1c[nH]c(C)c1C(=O)CCC(O)=O
InChI:   InChI=1/C12H15NO5/c1-7-12(9(14)3-5-11(17)18)8(6-13-7)2-4-10(15)16/h6,13H,2-5H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -0.11887  SlogP: 1.38779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113081  Sterimol/B1: 2.47286  Sterimol/B2: 2.77701  Sterimol/B3: 3.95264
  Sterimol/B4: 8.53137  Sterimol/L: 12.5957 
 
 Surface and Volume Properties
  Accessible surface: 483.882  Positive charged surface: 295.829  Negative charged surface: 188.054  Volume: 230.875
  Hydrophobic surface: 211.827  Hydrophilic surface: 272.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03521687
PUBCHEM-ZINC06068794