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NCID-ZINC05305023

 MMsINC code: MMs02450919
Type: Ionized
Formula: C10H20NO+
SMILES:   OC1C2(CCC(C2(C)C)C1[NH3+])C
InChI:   InChI=1/C10H19NO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,12H,4-5,11H2,1-3H3/p+1/t6-,7+,8+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.34283  SlogP: 0.4139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.546185  Sterimol/B1: 2.2279  Sterimol/B2: 3.03965  Sterimol/B3: 5.25312
  Sterimol/B4: 5.5245  Sterimol/L: 9.31367 
 
 Surface and Volume Properties
  Accessible surface: 354.798  Positive charged surface: 285.91  Negative charged surface: 68.8885  Volume: 187
  Hydrophobic surface: 222.952  Hydrophilic surface: 131.846
 
 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:


MMs02450918
NCID-ZINC05305023