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NCID-ZINC01561940

 MMsINC code: MMs02224039
Type: Neutral
Formula: C7H15NO
SMILES:   OCC1(N)CCCCC1
InChI:   InChI=1/C7H15NO/c8-7(6-9)4-2-1-3-5-7/h9H,1-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.5505  SlogP: 0.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285881  Sterimol/B1: 2.699  Sterimol/B2: 3.57386  Sterimol/B3: 3.92041
  Sterimol/B4: 4.00939  Sterimol/L: 9.87115 
 
 Surface and Volume Properties
  Accessible surface: 312.641  Positive charged surface: 252.568  Negative charged surface: 60.073  Volume: 140.875
  Hydrophobic surface: 228.488  Hydrophilic surface: 84.153
 
 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


MMs02224040
NCID-ZINC01561940