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PUBCHEM-ZINC06036173

 MMsINC code: MMs03505957
Type: Ionized
Formula: C9H20NO+
SMILES:   OC1CCC(CC1)CC([NH3+])C
InChI:   InChI=1/C9H19NO/c1-7(10)6-8-2-4-9(11)5-3-8/h7-9,11H,2-6,10H2,1H3/p+1/t7-,8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.6162  SlogP: 0.558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167665  Sterimol/B1: 2.48796  Sterimol/B2: 3.17465  Sterimol/B3: 4.01341
  Sterimol/B4: 4.10524  Sterimol/L: 11.4455 
 
 Surface and Volume Properties
  Accessible surface: 371.349  Positive charged surface: 306.91  Negative charged surface: 64.4392  Volume: 182.375
  Hydrophobic surface: 255.342  Hydrophilic surface: 116.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03505956
PUBCHEM-ZINC06036173