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PUBCHEM-ZINC05194690

 MMsINC code: MMs03222810
Type: Neutral
Formula: C7H15NO
SMILES:   OCC1N(CCC1)CC
InChI:   InChI=1/C7H15NO/c1-2-8-5-3-4-7(8)6-9/h7,9H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.16548  SlogP: 0.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216725  Sterimol/B1: 2.64086  Sterimol/B2: 3.50099  Sterimol/B3: 3.52344
  Sterimol/B4: 4.74155  Sterimol/L: 9.10033 
 
 Surface and Volume Properties
  Accessible surface: 332.018  Positive charged surface: 277.925  Negative charged surface: 54.0927  Volume: 146.625
  Hydrophobic surface: 263.163  Hydrophilic surface: 68.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03222811
PUBCHEM-ZINC05194690