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PUBCHEM-ZINC01529884

 MMsINC code: MMs02813119
Type: Neutral
Formula: C9H13NO6
SMILES:   OC(=O)C(NC(=O)C)CCCC(=O)C(O)=O
InChI:   InChI=1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.204 g/mol  logS: -0.37896  SlogP: -0.6003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572686  Sterimol/B1: 2.18257  Sterimol/B2: 2.55728  Sterimol/B3: 3.41548
  Sterimol/B4: 7.6555  Sterimol/L: 13.4737 
 
 Surface and Volume Properties
  Accessible surface: 447.493  Positive charged surface: 265.837  Negative charged surface: 181.656  Volume: 203.125
  Hydrophobic surface: 176.432  Hydrophilic surface: 271.061
 
 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


MMs02813120
PUBCHEM-ZINC01529884