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NCID-ZINC01724190

 MMsINC code: MMs02348207
Type: Neutral
Formula: C7H15NO
SMILES:   O1CCN(C)C1CCC
InChI:   InChI=1/C7H15NO/c1-3-4-7-8(2)5-6-9-7/h7H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.70484  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103345  Sterimol/B1: 2.55952  Sterimol/B2: 3.14591  Sterimol/B3: 3.6921
  Sterimol/B4: 4.02175  Sterimol/L: 10.5957 
 
 Surface and Volume Properties
  Accessible surface: 333.928  Positive charged surface: 290.886  Negative charged surface: 43.0424  Volume: 144.875
  Hydrophobic surface: 295.686  Hydrophilic surface: 38.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.