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PUBCHEM-ZINC03650984

 MMsINC code: MMs03034013
Type: Ionized
Formula: C9H22NO+
SMILES:   OC(C(C[NH+](CC)CC)C)C
InChI:   InChI=1/C9H21NO/c1-5-10(6-2)7-8(3)9(4)11/h8-9,11H,5-7H2,1-4H3/p+1/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -0.64667  SlogP: -0.072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169006  Sterimol/B1: 2.22221  Sterimol/B2: 2.8237  Sterimol/B3: 3.76278
  Sterimol/B4: 5.98843  Sterimol/L: 12.102 
 
 Surface and Volume Properties
  Accessible surface: 396.335  Positive charged surface: 304.881  Negative charged surface: 91.4532  Volume: 196.875
  Hydrophobic surface: 265.662  Hydrophilic surface: 130.673
 
 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:


MMs03034012
PUBCHEM-ZINC03650984