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PUBCHEM-ZINC05187272

 MMsINC code: MMs03221587
Type: Ionized
Formula: C6H10NO3-
SMILES:   OC(C(\N=C/C)C(=O)[O-])C
InChI:   InChI=1/C6H11NO3/c1-3-7-5(4(2)8)6(9)10/h3-5,8H,1-2H3,(H,9,10)/p-1/b7-3+/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10305e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.15 g/mol  logS: -0.10618  SlogP: -1.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164622  Sterimol/B1: 2.78311  Sterimol/B2: 3.10032  Sterimol/B3: 3.29543
  Sterimol/B4: 5.00858  Sterimol/L: 10.0413 
 
 Surface and Volume Properties
  Accessible surface: 325.541  Positive charged surface: 189.063  Negative charged surface: 136.478  Volume: 137.125
  Hydrophobic surface: 187.943  Hydrophilic surface: 137.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03221584
PUBCHEM-ZINC05187272