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NCID-ZINC01561205

 MMsINC code: MMs02223424
Type: Ionized
Formula: C9H22NO+
SMILES:   OC(C([NH3+])CCCCCC)C
InChI:   InChI=1/C9H21NO/c1-3-4-5-6-7-9(10)8(2)11/h8-9,11H,3-7,10H2,1-2H3/p+1/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.62338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -1.97204  SlogP: 0.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614118  Sterimol/B1: 3.20792  Sterimol/B2: 3.22409  Sterimol/B3: 3.30994
  Sterimol/B4: 3.40436  Sterimol/L: 14.7846 
 
 Surface and Volume Properties
  Accessible surface: 425.235  Positive charged surface: 354.561  Negative charged surface: 70.674  Volume: 194.625
  Hydrophobic surface: 297.266  Hydrophilic surface: 127.969
 
 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:


MMs02223423
NCID-ZINC01561205