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NCID-ZINC01598181

 MMsINC code: MMs02251836
Type: Neutral
Formula: C10H17NO
SMILES:   O=C(N)CCC1CCC=CCC1
InChI:   InChI=1/C10H17NO/c11-10(12)8-7-9-5-3-1-2-4-6-9/h1-2,9H,3-8H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -2.41841  SlogP: 1.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865451  Sterimol/B1: 2.45387  Sterimol/B2: 2.78767  Sterimol/B3: 3.43154
  Sterimol/B4: 5.26165  Sterimol/L: 12.5484 
 
 Surface and Volume Properties
  Accessible surface: 383.125  Positive charged surface: 278.837  Negative charged surface: 104.288  Volume: 180
  Hydrophobic surface: 245.908  Hydrophilic surface: 137.217
 
 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.