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OTAVA-ZINC00959305

 MMsINC code: MMs02558461
Type: Neutral
Formula: C24H24O9
SMILES:   O1C=C(C(=O)c2c1cc(OC1CC(CO)C(O)C(O)C1O)cc2)c1cc2OCCOc2cc1
InChI:   InChI=1/C24H24O9/c25-10-13-8-20(23(28)24(29)21(13)26)33-14-2-3-15-18(9-14)32-11-16(22(15)27)12-1-4-17-19(7-12)31-6-5-30-17/h1-4,7,9,11,13,20-21,23-26,28-29H,5-6,8,10H2/t13-,20+,21+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.447 g/mol  logS: -4.17604  SlogP: 0.9163  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294032  Sterimol/B1: 2.75253  Sterimol/B2: 2.88862  Sterimol/B3: 4.00575
  Sterimol/B4: 6.23135  Sterimol/L: 21.5808 
 
 Surface and Volume Properties
  Accessible surface: 702.385  Positive charged surface: 484.593  Negative charged surface: 217.792  Volume: 399.25
  Hydrophobic surface: 497.194  Hydrophilic surface: 205.191
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.