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PUBCHEM-ZINC02043169

 MMsINC code: MMs02863922
Type: Ionized
Formula: C7H12NO5-
SMILES:   OC(C(O)C(=O)[O-])C(=O)NCCC
InChI:   InChI=1/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/p-1/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=10.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.175 g/mol  logS: -0.1433  SlogP: -3.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552294  Sterimol/B1: 2.85002  Sterimol/B2: 3.10903  Sterimol/B3: 4.06559
  Sterimol/B4: 4.50217  Sterimol/L: 11.9144 
 
 Surface and Volume Properties
  Accessible surface: 374.619  Positive charged surface: 231.221  Negative charged surface: 143.398  Volume: 168.5
  Hydrophobic surface: 168.04  Hydrophilic surface: 206.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02863921
PUBCHEM-ZINC02043169