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PUBCHEM-ZINC06491530

 MMsINC code: MMs03765156
Type: Neutral
Formula: C4H8NO2-
SMILES:   O(C(=O)C([NH-])C)C
InChI:   InChI=1/C4H8NO2/c1-3(5)4(6)7-2/h3,5H,1-2H3/q-1/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.113 g/mol  logS: -0.04167  SlogP: -0.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121912  Sterimol/B1: 2.41814  Sterimol/B2: 2.5324  Sterimol/B3: 3.3697
  Sterimol/B4: 4.42345  Sterimol/L: 9.06912 
 
 Surface and Volume Properties
  Accessible surface: 278.847  Positive charged surface: 197.275  Negative charged surface: 81.5721  Volume: 103
  Hydrophobic surface: 170.115  Hydrophilic surface: 108.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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.