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PUBCHEM-ZINC06494272

 MMsINC code: MMs03767146
Type: Neutral
Formula: C4H8NO3-
SMILES:   OC(C([NH-])C(O)=O)C
InChI:   InChI=1/C4H8NO3/c1-2(6)3(5)4(7)8/h2-3,5-6H,1H3,(H,7,8)/q-1/t2-,3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.112 g/mol  logS: 0.5732  SlogP: -0.8967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156954  Sterimol/B1: 2.95318  Sterimol/B2: 2.96137  Sterimol/B3: 3.35649
  Sterimol/B4: 3.99389  Sterimol/L: 8.8448 
 
 Surface and Volume Properties
  Accessible surface: 277.251  Positive charged surface: 169.022  Negative charged surface: 108.229  Volume: 106
  Hydrophobic surface: 82.9546  Hydrophilic surface: 194.2964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 1  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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Ions/Tautomers related molecules: no related molecules available.