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PUBCHEM-ZINC04773149

 MMsINC code: MMs03168912
Type: Ionized
Formula: C14H20NO6-
SMILES:   O1CC(O)C(O)C([O-])C1(Nc1ccc(OCC)cc1)CO
InChI:   InChI=1/C14H20NO6/c1-2-20-10-5-3-9(4-6-10)15-14(8-16)13(19)12(18)11(17)7-21-14/h3-6,11-13,15-18H,2,7-8H2,1H3/q-1/t11-,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.315 g/mol  logS: -1.16773  SlogP: -0.2631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117663  Sterimol/B1: 3.57492  Sterimol/B2: 3.59201  Sterimol/B3: 4.32664
  Sterimol/B4: 5.42674  Sterimol/L: 15.7392 
 
 Surface and Volume Properties
  Accessible surface: 515.821  Positive charged surface: 332.485  Negative charged surface: 183.336  Volume: 271.625
  Hydrophobic surface: 344.632  Hydrophilic surface: 171.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03168911
PUBCHEM-ZINC04773149