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NCID-ZINC01677413

 MMsINC code: MMs02312412
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(=O)CCN(C)C
InChI:   InChI=1/C5H11NO2/c1-6(2)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.99497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.63381  SlogP: 0.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898973  Sterimol/B1: 2.14929  Sterimol/B2: 2.56158  Sterimol/B3: 3.16623
  Sterimol/B4: 4.66713  Sterimol/L: 10.5287 
 
 Surface and Volume Properties
  Accessible surface: 303.514  Positive charged surface: 246.71  Negative charged surface: 56.8034  Volume: 122.25
  Hydrophobic surface: 202.113  Hydrophilic surface: 101.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.