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PUBCHEM-ZINC04202532

 MMsINC code: MMs03098870
Type: Ionized
Formula: C9H18NO+
SMILES:   OC1CC2C(CCCC2)C1[NH3+]
InChI:   InChI=1/C9H17NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h6-9,11H,1-5,10H2/p+1/t6-,7-,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.249 g/mol  logS: -1.45451  SlogP: 0.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280004  Sterimol/B1: 2.88649  Sterimol/B2: 3.79065  Sterimol/B3: 3.89491
  Sterimol/B4: 4.21995  Sterimol/L: 9.80958 
 
 Surface and Volume Properties
  Accessible surface: 345.95  Positive charged surface: 305.653  Negative charged surface: 40.297  Volume: 169.875
  Hydrophobic surface: 250.436  Hydrophilic surface: 95.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03098869
PUBCHEM-ZINC04202532