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NCID-ZINC01717253

 MMsINC code: MMs02342738
Type: Ionized
Formula: C11H26NO+
SMILES:   OC(C[NH2+]C(CCCCCC)C)C
InChI:   InChI=1/C11H25NO/c1-4-5-6-7-8-10(2)12-9-11(3)13/h10-13H,4-9H2,1-3H3/p+1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.12525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -2.37483  SlogP: 1.2895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473396  Sterimol/B1: 2.76641  Sterimol/B2: 3.12702  Sterimol/B3: 3.28196
  Sterimol/B4: 6.56155  Sterimol/L: 15.2923 
 
 Surface and Volume Properties
  Accessible surface: 485.044  Positive charged surface: 399.671  Negative charged surface: 85.3729  Volume: 229.375
  Hydrophobic surface: 372.406  Hydrophilic surface: 112.638
 
 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:


MMs02342737
NCID-ZINC01717253