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PUBCHEM-ZINC05925919

 MMsINC code: MMs03446592
Type: Neutral
Formula: C13H20O4
SMILES:   O(CC(O)CO)c1ccc(cc1C)C(O)CC
InChI:   InChI=1/C13H20O4/c1-3-12(16)10-4-5-13(9(2)6-10)17-8-11(15)7-14/h4-6,11-12,14-16H,3,7-8H2,1-2H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -1.49065  SlogP: 1.26592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470302  Sterimol/B1: 2.74096  Sterimol/B2: 2.76042  Sterimol/B3: 3.9653
  Sterimol/B4: 5.90412  Sterimol/L: 16.143 
 
 Surface and Volume Properties
  Accessible surface: 495.662  Positive charged surface: 345.946  Negative charged surface: 149.716  Volume: 241.625
  Hydrophobic surface: 338.013  Hydrophilic surface: 157.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.