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NCID-ZINC05412499

 MMsINC code: MMs02460631
Type: Ionized
Formula: C8H12NO7-
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)C(=O)[O-]
InChI:   InChI=1/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,12-14H,1H3,(H,9,11)(H,15,16)/p-1/t4-,5+,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=30.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.184 g/mol  logS: 0.54831  SlogP: -4.4774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18445  Sterimol/B1: 2.38711  Sterimol/B2: 3.1044  Sterimol/B3: 3.92827
  Sterimol/B4: 6.58167  Sterimol/L: 11.819 
 
 Surface and Volume Properties
  Accessible surface: 409.447  Positive charged surface: 222.211  Negative charged surface: 187.237  Volume: 191.25
  Hydrophobic surface: 149.196  Hydrophilic surface: 260.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02460630
NCID-ZINC05412499