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PUBCHEM-ZINC00900803

 MMsINC code: MMs02742217
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(C(O)C)C(=O)N
InChI:   InChI=1/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3+/m0/s1

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Potential Energy
Epot(MMFF94)=24.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.20877  SlogP: -1.7866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252084  Sterimol/B1: 2.70482  Sterimol/B2: 2.7417  Sterimol/B3: 3.70078
  Sterimol/B4: 3.90655  Sterimol/L: 8.79734 
 
 Surface and Volume Properties
  Accessible surface: 281.677  Positive charged surface: 189.988  Negative charged surface: 91.6892  Volume: 108.875
  Hydrophobic surface: 79.8459  Hydrophilic surface: 201.8311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.