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NCID-ZINC02044028

 MMsINC code: MMs02379436
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.27894 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: 0.139459  Sterimol/B1: 2.70461  Sterimol/B2: 2.86284  Sterimol/B3: 3.1059
  Sterimol/B4: 5.42971  Sterimol/L: 10.0659 
 
 Surface and Volume Properties
  Accessible surface: 334.504  Positive charged surface: 273.31  Negative charged surface: 61.1937  Volume: 149
  Hydrophobic surface: 277.758  Hydrophilic surface: 56.746
 
 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.