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NCID-ZINC01664631

 MMsINC code: MMs02300844
Type: Neutral
Formula: C5H11NO2
SMILES:   OC(=O)C(CN)(C)C
InChI:   InChI=1/C5H11NO2/c1-5(2,3-6)4(7)8/h3,6H2,1-2H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.39546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: 0.4368  SlogP: 0.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.418102  Sterimol/B1: 2.16738  Sterimol/B2: 2.46161  Sterimol/B3: 4.72843
  Sterimol/B4: 4.77406  Sterimol/L: 9.10561 
 
 Surface and Volume Properties
  Accessible surface: 291.7  Positive charged surface: 205.177  Negative charged surface: 86.5226  Volume: 119.5
  Hydrophobic surface: 118.847  Hydrophilic surface: 172.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.