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ALFAAESAR-ZINC02548063

 MMsINC code: MMs00023539
Type: Neutral
Formula: C7H13NO
SMILES:   O=C=NC(CCCC)C
InChI:   InChI=1/C7H13NO/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.55973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -1.37796  SlogP: 1.9009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085854  Sterimol/B1: 2.59953  Sterimol/B2: 2.78271  Sterimol/B3: 3.46432
  Sterimol/B4: 4.94592  Sterimol/L: 10.9927 
 
 Surface and Volume Properties
  Accessible surface: 342.918  Positive charged surface: 239.883  Negative charged surface: 103.035  Volume: 146
  Hydrophobic surface: 214.954  Hydrophilic surface: 127.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.