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PUBCHEM-ZINC03874437

 MMsINC code: MMs03082363
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+/m0/s1

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Potential Energy
Epot(MMFF94)=16.1848 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: 0.046267  Sterimol/B1: 2.93282  Sterimol/B2: 2.94385  Sterimol/B3: 3.7048
  Sterimol/B4: 4.58655  Sterimol/L: 12.5848 
 
 Surface and Volume Properties
  Accessible surface: 378.568  Positive charged surface: 233.357  Negative charged surface: 145.211  Volume: 165.875
  Hydrophobic surface: 174.182  Hydrophilic surface: 204.386
 
 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:


MMs03082362
PUBCHEM-ZINC03874437