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PUBCHEM-ZINC02046865

 MMsINC code: MMs02865159
Type: Neutral
Formula: C5H13NO2
SMILES:   OC(C(O)C)(CN)C
InChI:   InChI=1/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.46876  SlogP: -0.9231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256345  Sterimol/B1: 2.21498  Sterimol/B2: 2.99339  Sterimol/B3: 3.46766
  Sterimol/B4: 5.11151  Sterimol/L: 8.75355 
 
 Surface and Volume Properties
  Accessible surface: 299.304  Positive charged surface: 224.507  Negative charged surface: 74.7969  Volume: 125.75
  Hydrophobic surface: 131.113  Hydrophilic surface: 168.191
 
 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.