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PUBCHEM-ZINC04773150

 MMsINC code: MMs03168913
Type: Neutral
Formula: C14H21NO6
SMILES:   O1CC(O)C(O)C(O)C1(Nc1ccc(OCC)cc1)CO
InChI:   InChI=1/C14H21NO6/c1-2-20-10-5-3-9(4-6-10)15-14(8-16)13(19)12(18)11(17)7-21-14/h3-6,11-13,15-19H,2,7-8H2,1H3/t11-,12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.323 g/mol  logS: -1.09621  SlogP: -0.7013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115479  Sterimol/B1: 3.64414  Sterimol/B2: 4.09194  Sterimol/B3: 4.1761
  Sterimol/B4: 5.58795  Sterimol/L: 14.9456 
 
 Surface and Volume Properties
  Accessible surface: 515.184  Positive charged surface: 386.75  Negative charged surface: 128.434  Volume: 271.125
  Hydrophobic surface: 307.948  Hydrophilic surface: 207.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03168914
PUBCHEM-ZINC04773150