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PUBCHEM-ZINC02570883

 MMsINC code: MMs02902702
Type: Ionized
Formula: C15H26NO4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(O)COC
InChI:   InChI=1/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3/p+1/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.376 g/mol  logS: -1.54335  SlogP: 0.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470865  Sterimol/B1: 2.33349  Sterimol/B2: 3.64868  Sterimol/B3: 3.96915
  Sterimol/B4: 5.00175  Sterimol/L: 19.7165 
 
 Surface and Volume Properties
  Accessible surface: 597.888  Positive charged surface: 461.398  Negative charged surface: 136.49  Volume: 297.875
  Hydrophobic surface: 460.173  Hydrophilic surface: 137.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02902701
PUBCHEM-ZINC02570883