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PUBCHEM-ZINC02164118

 MMsINC code: MMs02878316
Type: Ionized
Formula: C11H26NO+
SMILES:   OC(C[NH+](CCCC)CCCC)C
InChI:   InChI=1/C11H25NO/c1-4-6-8-12(9-7-5-2)10-11(3)13/h11,13H,4-10H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -1.67711  SlogP: 0.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145241  Sterimol/B1: 2.34654  Sterimol/B2: 2.8566  Sterimol/B3: 4.06838
  Sterimol/B4: 8.51596  Sterimol/L: 13.0854 
 
 Surface and Volume Properties
  Accessible surface: 473.791  Positive charged surface: 391.198  Negative charged surface: 82.5934  Volume: 230.875
  Hydrophobic surface: 370.3  Hydrophilic surface: 103.491
 
 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:


MMs02878315
PUBCHEM-ZINC02164118