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NCID-ZINC04760110

 MMsINC code: MMs02401404
Type: Neutral
Formula: C5H11NO3
SMILES:   O(C(=O)C(N)C(O)C)C
InChI:   InChI=1/C5H11NO3/c1-3(7)4(6)5(8)9-2/h3-4,7H,6H2,1-2H3/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=36.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.18526  SlogP: -1.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10112  Sterimol/B1: 2.82601  Sterimol/B2: 2.99721  Sterimol/B3: 3.42678
  Sterimol/B4: 4.36619  Sterimol/L: 9.99151 
 
 Surface and Volume Properties
  Accessible surface: 320.363  Positive charged surface: 250.513  Negative charged surface: 69.8495  Volume: 128.875
  Hydrophobic surface: 171.513  Hydrophilic surface: 148.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.