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PUBCHEM-ZINC05068359

 MMsINC code: MMs03196789
Type: Ionized
Formula: C16H24NO4+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H23NO4/c1-20-16(19)12-6-8-15(9-7-12)21-11-14(18)10-17-13-4-2-3-5-13/h6-9,13-14,17-18H,2-5,10-11H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.371 g/mol  logS: -2.31292  SlogP: 0.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197736  Sterimol/B1: 2.55626  Sterimol/B2: 2.83458  Sterimol/B3: 3.46304
  Sterimol/B4: 5.84329  Sterimol/L: 19.8872 
 
 Surface and Volume Properties
  Accessible surface: 583.556  Positive charged surface: 449.568  Negative charged surface: 133.987  Volume: 297.625
  Hydrophobic surface: 487.663  Hydrophilic surface: 95.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03196788
PUBCHEM-ZINC05068359