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NCID-ZINC01563863

 MMsINC code: MMs02225607
Type: Neutral
Formula: C9H20NO2+
SMILES:   O(C(C([N+](C)(C)C)C)C)C(=O)C
InChI:   InChI=1/C9H20NO2/c1-7(10(4,5)6)8(2)12-9(3)11/h7-8H,1-6H3/q+1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.428  SlogP: 1.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295257  Sterimol/B1: 2.02399  Sterimol/B2: 2.46477  Sterimol/B3: 5.21082
  Sterimol/B4: 5.76899  Sterimol/L: 10.553 
 
 Surface and Volume Properties
  Accessible surface: 374.414  Positive charged surface: 289.728  Negative charged surface: 84.686  Volume: 189.5
  Hydrophobic surface: 265.544  Hydrophilic surface: 108.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.