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PUBCHEM-ZINC02000497

 MMsINC code: MMs02842815
Type: Ionized
Formula: C10H24NO+
SMILES:   OC(CC(CC([NH2+]C)C)C)(C)C
InChI:   InChI=1/C10H23NO/c1-8(6-9(2)11-5)7-10(3,4)12/h8-9,11-12H,6-7H2,1-5H3/p+1/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.308 g/mol  logS: -1.23271  SlogP: 0.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127651  Sterimol/B1: 2.22213  Sterimol/B2: 3.33777  Sterimol/B3: 4.5012
  Sterimol/B4: 4.97373  Sterimol/L: 12.6977 
 
 Surface and Volume Properties
  Accessible surface: 420.715  Positive charged surface: 343.316  Negative charged surface: 77.3985  Volume: 211
  Hydrophobic surface: 281.889  Hydrophilic surface: 138.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02842814
PUBCHEM-ZINC02000497