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PUBCHEM-ZINC03869751

 MMsINC code: MMs03078874
Type: Neutral
Formula: C9H13NO6
SMILES:   OC(=O)C(NC(=O)CCC(O)=O)CCC=O
InChI:   InChI=1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: 0.36513  SlogP: -0.6003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590142  Sterimol/B1: 2.57154  Sterimol/B2: 3.32157  Sterimol/B3: 3.60768
  Sterimol/B4: 6.59085  Sterimol/L: 14.1894 
 
 Surface and Volume Properties
  Accessible surface: 445.931  Positive charged surface: 277.352  Negative charged surface: 168.579  Volume: 200.625
  Hydrophobic surface: 163.059  Hydrophilic surface: 282.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03078875
PUBCHEM-ZINC03869751