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FRINTON-ZINC05298749

 MMsINC code: MMs01728138
Type: Neutral
Formula: C6H13NO2
SMILES:   O=C(NO)CCCCC
InChI:   InChI=1/C6H13NO2/c1-2-3-4-5-6(8)7-9/h9H,2-5H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -1.42728  SlogP: 1.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421659  Sterimol/B1: 2.31774  Sterimol/B2: 2.37515  Sterimol/B3: 2.37589
  Sterimol/B4: 3.57255  Sterimol/L: 13.1116 
 
 Surface and Volume Properties
  Accessible surface: 343.671  Positive charged surface: 249.539  Negative charged surface: 94.1316  Volume: 139
  Hydrophobic surface: 192.237  Hydrophilic surface: 151.434
 
 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.