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NCID-ZINC01690887

 MMsINC code: MMs02323087
Type: Neutral
Formula: C7H15NO
SMILES:   O1CCN(CC)C1CC
InChI:   InChI=1/C7H15NO/c1-3-7-8(4-2)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)=24.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -0.51683  SlogP: 1.0746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130699  Sterimol/B1: 2.7221  Sterimol/B2: 2.94226  Sterimol/B3: 3.24415
  Sterimol/B4: 5.02645  Sterimol/L: 9.69518 
 
 Surface and Volume Properties
  Accessible surface: 330.048  Positive charged surface: 270.458  Negative charged surface: 59.5908  Volume: 147.625
  Hydrophobic surface: 271.49  Hydrophilic surface: 58.558
 
 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.