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PUBCHEM-ZINC05963140

 MMsINC code: MMs03463469
Type: Neutral
Formula: C5H11NO3
SMILES:   O(N)C(C(C)C)C(O)=O
InChI:   InChI=1/C5H11NO3/c1-3(2)4(9-6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=33.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: -0.54569  SlogP: -0.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314753  Sterimol/B1: 2.42029  Sterimol/B2: 3.0394  Sterimol/B3: 3.90244
  Sterimol/B4: 4.65874  Sterimol/L: 8.76502 
 
 Surface and Volume Properties
  Accessible surface: 309.404  Positive charged surface: 212.049  Negative charged surface: 97.3548  Volume: 126.375
  Hydrophobic surface: 119.368  Hydrophilic surface: 190.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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


MMs03463470
PUBCHEM-ZINC05963140