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CHEMBRIDGE-ZINC04402445

 MMsINC code: MMs00769190
Type: Neutral
Formula: C7H15NO
SMILES:   OCC1NCCCCC1
InChI:   InChI=1/C7H15NO/c9-6-7-4-2-1-3-5-8-7/h7-9H,1-6H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.11086  SlogP: 0.5109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170316  Sterimol/B1: 2.5899  Sterimol/B2: 3.24777  Sterimol/B3: 3.5958
  Sterimol/B4: 4.26345  Sterimol/L: 9.96659 
 
 Surface and Volume Properties
  Accessible surface: 318.111  Positive charged surface: 267.914  Negative charged surface: 50.1975  Volume: 142.625
  Hydrophobic surface: 252.049  Hydrophilic surface: 66.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00769191
CHEMBRIDGE-ZINC04402445