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NCID-ZINC04962307

MMsINC code: MMs02418979

Type: Neutral
Formula: C17H20O4
SMILES:   OC(C(c1ccccc1)c1ccccc1)C(O)C(O)CO
InChI:   InChI=1/C17H20O4/c18-11-14(19)16(20)17(21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-21H,11H2/t14-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.343 g/mol  logS: -2.25221  SlogP: 0.8935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192845  Sterimol/B1: 2.53407  Sterimol/B2: 3.56556  Sterimol/B3: 4.14204
  Sterimol/B4: 8.3675  Sterimol/L: 14.4499 
 
 Surface and Volume Properties
  Accessible surface: 513.509  Positive charged surface: 323.263  Negative charged surface: 190.247  Volume: 281.125
  Hydrophobic surface: 393.394  Hydrophilic surface: 120.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.