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ACROSORGANICS-ZINC01708361

 MMsINC code: MMs00011521
Type: Neutral
Formula: C7H13NO
SMILES:   O=C1NCCCCCC1
InChI:   InChI=1/C7H13NO/c9-7-5-3-1-2-4-6-8-7/h1-6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.187 g/mol  logS: -0.9144  SlogP: 1.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362687  Sterimol/B1: 2.2847  Sterimol/B2: 3.02923  Sterimol/B3: 3.65323
  Sterimol/B4: 5.32157  Sterimol/L: 8.25979 
 
 Surface and Volume Properties
  Accessible surface: 300.115  Positive charged surface: 224.389  Negative charged surface: 75.7261  Volume: 134.125
  Hydrophobic surface: 230.589  Hydrophilic surface: 69.526
 
 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.