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PUBCHEM-ZINC03651605

 MMsINC code: MMs03034194
Type: Neutral
Formula: C7H13NO5
SMILES:   OC(CCCC(N)C(O)=O)C(O)=O
InChI:   InChI=1/C7H13NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5,9H,1-3,8H2,(H,10,11)(H,12,13)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=30.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.183 g/mol  logS: 0.32365  SlogP: -0.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684354  Sterimol/B1: 2.58872  Sterimol/B2: 3.21311  Sterimol/B3: 3.39376
  Sterimol/B4: 3.75002  Sterimol/L: 12.421 
 
 Surface and Volume Properties
  Accessible surface: 389.296  Positive charged surface: 249.885  Negative charged surface: 139.411  Volume: 168.625
  Hydrophobic surface: 107.518  Hydrophilic surface: 281.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03034195
PUBCHEM-ZINC03651605