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CHEMBLOCK-ZINC04343062

 MMsINC code: MMs00547773
Type: Ionized
Formula: C10H20NO+
SMILES:   O=C1CC([NH+](CC1C)C(C)C)C
InChI:   InChI=1/C10H19NO/c1-7(2)11-6-8(3)10(12)5-9(11)4/h7-9H,5-6H2,1-4H3/p+1/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -0.89147  SlogP: 0.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23042  Sterimol/B1: 2.51251  Sterimol/B2: 3.29014  Sterimol/B3: 3.67864
  Sterimol/B4: 6.5444  Sterimol/L: 10.2758 
 
 Surface and Volume Properties
  Accessible surface: 385.564  Positive charged surface: 278.723  Negative charged surface: 106.841  Volume: 197
  Hydrophobic surface: 270.235  Hydrophilic surface: 115.329
 
 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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Parent related molecule:


MMs00547772
CHEMBLOCK-ZINC04343062