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NCID-ZINC01733949

 MMsINC code: MMs02356322
Type: Ionized
Formula: C10H24NO3+
SMILES:   O(C(C(O)C[NH+](CC)CC)COC)C
InChI:   InChI=1/C10H23NO3/c1-5-11(6-2)7-9(12)10(14-4)8-13-3/h9-10,12H,5-8H2,1-4H3/p+1/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.306 g/mol  logS: -0.2012  SlogP: -1.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127177  Sterimol/B1: 2.42069  Sterimol/B2: 2.56119  Sterimol/B3: 5.32842
  Sterimol/B4: 5.83566  Sterimol/L: 13.832 
 
 Surface and Volume Properties
  Accessible surface: 464.918  Positive charged surface: 405.712  Negative charged surface: 59.2055  Volume: 229.875
  Hydrophobic surface: 370.211  Hydrophilic surface: 94.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02356321
NCID-ZINC01733949