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NCID-ZINC01707993

 MMsINC code: MMs02336006
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC)CCCCCC
InChI:   InChI=1/C8H17NO/c1-3-4-5-6-7-8(10)9-2/h3-7H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.00466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -2.03312  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342512  Sterimol/B1: 2.37501  Sterimol/B2: 2.37579  Sterimol/B3: 2.70078
  Sterimol/B4: 3.20027  Sterimol/L: 14.649 
 
 Surface and Volume Properties
  Accessible surface: 389.891  Positive charged surface: 324.905  Negative charged surface: 64.9864  Volume: 168
  Hydrophobic surface: 310.865  Hydrophilic surface: 79.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.