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ACROSORGANICS-ZINC01562082

 MMsINC code: MMs00009251
Type: Neutral
Formula: C7H11NO
SMILES:   O=C=NC1CCCCC1
InChI:   InChI=1/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.96247  SlogP: 1.6549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186945  Sterimol/B1: 2.86564  Sterimol/B2: 2.96927  Sterimol/B3: 3.62426
  Sterimol/B4: 3.62427  Sterimol/L: 10.4981 
 
 Surface and Volume Properties
  Accessible surface: 315.026  Positive charged surface: 225.189  Negative charged surface: 89.8378  Volume: 135
  Hydrophobic surface: 220.998  Hydrophilic surface: 94.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.