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KEYORGANICS-ZINC01395528

 MMsINC code: MMs02102811
Type: Neutral
Formula: C5H11NO2
SMILES:   O=C(NO)C(C)(C)C
InChI:   InChI=1/C5H11NO2/c1-5(2,3)4(7)6-8/h8H,1-3H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.28516  SlogP: 0.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358059  Sterimol/B1: 2.65729  Sterimol/B2: 3.6238  Sterimol/B3: 3.62451
  Sterimol/B4: 4.11463  Sterimol/L: 9.37194 
 
 Surface and Volume Properties
  Accessible surface: 297.442  Positive charged surface: 186.904  Negative charged surface: 110.537  Volume: 118.25
  Hydrophobic surface: 133.096  Hydrophilic surface: 164.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.