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PUBCHEM-ZINC05829498

 MMsINC code: MMs03404613
Type: Neutral
Formula: C9H11NO6
SMILES:   OC(=O)C(N)CC(\C=C\C(=O)C(O)=O)C=O
InChI:   InChI=1/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4-6H,3,10H2,(H,13,14)(H,15,16)/b2-1+/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.188 g/mol  logS: -0.10155  SlogP: -1.1866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132241  Sterimol/B1: 2.9029  Sterimol/B2: 3.0414  Sterimol/B3: 4.95756
  Sterimol/B4: 5.13107  Sterimol/L: 13.4558 
 
 Surface and Volume Properties
  Accessible surface: 428.809  Positive charged surface: 244.902  Negative charged surface: 183.907  Volume: 194
  Hydrophobic surface: 91.8404  Hydrophilic surface: 336.9686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03404614
PUBCHEM-ZINC05829498