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ACROSORGANICS-ZINC01529296

 MMsINC code: MMs00008837
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(N)CCCC
InChI:   InChI=1/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.79072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -1.10867  SlogP: 0.6619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064756  Sterimol/B1: 2.37488  Sterimol/B2: 2.37576  Sterimol/B3: 2.93653
  Sterimol/B4: 3.17141  Sterimol/L: 10.638 
 
 Surface and Volume Properties
  Accessible surface: 295.824  Positive charged surface: 219.148  Negative charged surface: 76.6757  Volume: 112.875
  Hydrophobic surface: 162.374  Hydrophilic surface: 133.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.