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NCID-ZINC01661531

 MMsINC code: MMs02298608
Type: Neutral
Formula: C9H19NO2
SMILES:   O(C(CCCCCC)C)C(=O)N
InChI:   InChI=1/C9H19NO2/c1-3-4-5-6-7-8(2)12-9(10)11/h8H,3-7H2,1-2H3,(H2,10,11)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -2.86299  SlogP: 2.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549713  Sterimol/B1: 2.91999  Sterimol/B2: 2.99177  Sterimol/B3: 3.81177
  Sterimol/B4: 4.88773  Sterimol/L: 13.344 
 
 Surface and Volume Properties
  Accessible surface: 430.079  Positive charged surface: 324.205  Negative charged surface: 105.874  Volume: 192.75
  Hydrophobic surface: 272.171  Hydrophilic surface: 157.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.