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PUBCHEM-ZINC04829415

 MMsINC code: MMs03176573
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(=O)C(N(C)C)C
InChI:   InChI=1/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.18852  SlogP: 0.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306288  Sterimol/B1: 2.10544  Sterimol/B2: 2.2222  Sterimol/B3: 4.06229
  Sterimol/B4: 4.53052  Sterimol/L: 9.24743 
 
 Surface and Volume Properties
  Accessible surface: 289.307  Positive charged surface: 225.56  Negative charged surface: 63.7463  Volume: 120.25
  Hydrophobic surface: 179.267  Hydrophilic surface: 110.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.