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PUBCHEM-ZINC03651608

 MMsINC code: MMs03034200
Type: Ionized
Formula: C7H12NO5-
SMILES:   OC(CCCC([NH3+])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)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.175 g/mol  logS: -0.17286  SlogP: -4.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859041  Sterimol/B1: 2.8301  Sterimol/B2: 3.24359  Sterimol/B3: 3.27326
  Sterimol/B4: 3.97099  Sterimol/L: 12.9636 
 
 Surface and Volume Properties
  Accessible surface: 382.261  Positive charged surface: 225.38  Negative charged surface: 156.881  Volume: 165.125
  Hydrophobic surface: 118.696  Hydrophilic surface: 263.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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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Parent related molecule:


MMs03034199
PUBCHEM-ZINC03651608