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NCID-ZINC01702434

 MMsINC code: MMs02331772
Type: Ionized
Formula: C7H16NO3+
SMILES:   O1CC([NH3+])(COC1(C)C)CO
InChI:   InChI=1/C7H15NO3/c1-6(2)10-4-7(8,3-9)5-11-6/h9H,3-5,8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: -0.19947  SlogP: -1.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200923  Sterimol/B1: 2.515  Sterimol/B2: 3.42876  Sterimol/B3: 3.84713
  Sterimol/B4: 4.6631  Sterimol/L: 10.5485 
 
 Surface and Volume Properties
  Accessible surface: 347.252  Positive charged surface: 286.581  Negative charged surface: 60.6708  Volume: 161.875
  Hydrophobic surface: 208.457  Hydrophilic surface: 138.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02331771
NCID-ZINC01702434