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ACROSORGANICS-ZINC04716361

 MMsINC code: MMs00018527
Type: Neutral
Formula: C7H15NO
SMILES:   OCCC1CCNCC1
InChI:   InChI=1/C7H15NO/c9-6-3-7-1-4-8-5-2-7/h7-9H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.04067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: 0.01458  SlogP: 0.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138845  Sterimol/B1: 2.45567  Sterimol/B2: 2.74081  Sterimol/B3: 3.06661
  Sterimol/B4: 5.259  Sterimol/L: 10.5111 
 
 Surface and Volume Properties
  Accessible surface: 327.414  Positive charged surface: 280.455  Negative charged surface: 46.9587  Volume: 143.75
  Hydrophobic surface: 243.776  Hydrophilic surface: 83.638
 
 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


MMs00018528
ACROSORGANICS-ZINC04716361