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PUBCHEM-ZINC03870472

 MMsINC code: MMs03079636
Type: Ionized
Formula: C5H11NO3
SMILES:   OC1C[NH2+]C(CO)C1[O-]
InChI:   InChI=1/C5H10NO3/c7-2-3-5(9)4(8)1-6-3/h3-8H,1-2H2/q-1/p+1/t3-,4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 1.05417  SlogP: -2.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198483  Sterimol/B1: 2.11723  Sterimol/B2: 2.88333  Sterimol/B3: 3.31206
  Sterimol/B4: 4.88861  Sterimol/L: 9.66318 
 
 Surface and Volume Properties
  Accessible surface: 297.439  Positive charged surface: 229.6  Negative charged surface: 67.8384  Volume: 122.125
  Hydrophobic surface: 140.928  Hydrophilic surface: 156.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03079635
PUBCHEM-ZINC03870472