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PUBCHEM-ZINC02567875

 MMsINC code: MMs02902244
Type: Neutral
Formula: C7H15NO
SMILES:   OC1CCN(CC1)CC
InChI:   InChI=1/C7H15NO/c1-2-8-5-3-7(9)4-6-8/h7,9H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.56574 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: 0.128901  Sterimol/B1: 2.61968  Sterimol/B2: 3.11884  Sterimol/B3: 3.34059
  Sterimol/B4: 4.36559  Sterimol/L: 10.7165 
 
 Surface and Volume Properties
  Accessible surface: 327.453  Positive charged surface: 270.872  Negative charged surface: 56.5809  Volume: 144.25
  Hydrophobic surface: 253.328  Hydrophilic surface: 74.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02902245
PUBCHEM-ZINC02567875