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PUBCHEM-ZINC06252653

 MMsINC code: MMs03639982
Type: Neutral
Formula: C20H18O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17+,18+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.356 g/mol  logS: -3.29743  SlogP: -0.3593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699044  Sterimol/B1: 3.25418  Sterimol/B2: 3.75697  Sterimol/B3: 4.13911
  Sterimol/B4: 6.33626  Sterimol/L: 16.2066 
 
 Surface and Volume Properties
  Accessible surface: 599.017  Positive charged surface: 381.426  Negative charged surface: 217.591  Volume: 333.125
  Hydrophobic surface: 369.203  Hydrophilic surface: 229.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.