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NCID-ZINC01683311

 MMsINC code: MMs02316922
Type: Neutral
Formula: C5H11NO3
SMILES:   OC(CN(C)C)C(O)=O
InChI:   InChI=1/C5H11NO3/c1-6(2)3-4(7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.71827  SlogP: -1.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209538  Sterimol/B1: 2.50413  Sterimol/B2: 2.54389  Sterimol/B3: 3.99973
  Sterimol/B4: 4.16493  Sterimol/L: 9.7989 
 
 Surface and Volume Properties
  Accessible surface: 315.002  Positive charged surface: 245.262  Negative charged surface: 69.7403  Volume: 128.375
  Hydrophobic surface: 174.657  Hydrophilic surface: 140.345
 
 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: no related molecules available.