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MICROSOURCE-ZINC03978511

 MMsINC code: MMs02189181
Type: Neutral
Formula: C20H16O8
SMILES:   O1c2c(CC(O)C1c1cc(O)c(O)c3c1C=CC=C(O)C3=O)c(O)cc(O)c2
InChI:   InChI=1/C20H16O8/c21-8-4-13(23)11-7-15(25)20(28-16(11)5-8)10-6-14(24)19(27)17-9(10)2-1-3-12(22)18(17)26/h1-6,15,20-21,23-25,27H,7H2,(H,22,26)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.34 g/mol  logS: -2.84972  SlogP: 2.29297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701103  Sterimol/B1: 2.44722  Sterimol/B2: 2.93921  Sterimol/B3: 5.11126
  Sterimol/B4: 8.25168  Sterimol/L: 16.054 
 
 Surface and Volume Properties
  Accessible surface: 578.196  Positive charged surface: 366.239  Negative charged surface: 211.957  Volume: 322.75
  Hydrophobic surface: 282.978  Hydrophilic surface: 295.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.