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PUBCHEM-ZINC04773153

 MMsINC code: MMs03168919
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)=132.199 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: 0.131071  Sterimol/B1: 3.56024  Sterimol/B2: 3.67105  Sterimol/B3: 4.52532
  Sterimol/B4: 4.92907  Sterimol/L: 15.2315 
 
 Surface and Volume Properties
  Accessible surface: 521.44  Positive charged surface: 400.595  Negative charged surface: 120.846  Volume: 271.5
  Hydrophobic surface: 318.965  Hydrophilic surface: 202.475
 
 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


MMs03168920
PUBCHEM-ZINC04773153