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APOLLO-ZINC02388162

 MMsINC code: MMs00052147
Type: Neutral
Formula: C5H11NO3
SMILES:   OC(C(N)(C(O)=O)C)C
InChI:   InChI=1/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.27038  SlogP: -0.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38027  Sterimol/B1: 2.31483  Sterimol/B2: 3.13593  Sterimol/B3: 3.63836
  Sterimol/B4: 5.06177  Sterimol/L: 8.24122 
 
 Surface and Volume Properties
  Accessible surface: 300.407  Positive charged surface: 201.152  Negative charged surface: 99.2542  Volume: 125.5
  Hydrophobic surface: 102.141  Hydrophilic surface: 198.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs00052148
APOLLO-ZINC02388162