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NCID-ZINC05836007

 MMsINC code: MMs02504638
Type: Neutral
Formula: C22H16O8
SMILES:   O1CC1C(O)(CO)C=1Oc2c(c(cc3c2C(=O)c2c(cccc2O)C3=O)C)C(=O)C=1
InChI:   InChI=1/C22H16O8/c1-9-5-11-18(20(27)17-10(19(11)26)3-2-4-12(17)24)21-16(9)13(25)6-14(30-21)22(28,8-23)15-7-29-15/h2-6,15,23-24,28H,7-8H2,1H3/t15-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.362 g/mol  logS: -5.27908  SlogP: 1.05722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0679224  Sterimol/B1: 2.03611  Sterimol/B2: 4.01035  Sterimol/B3: 4.05051
  Sterimol/B4: 10.3191  Sterimol/L: 14.5726 
 
 Surface and Volume Properties
  Accessible surface: 590.955  Positive charged surface: 351.198  Negative charged surface: 239.757  Volume: 349.375
  Hydrophobic surface: 375.863  Hydrophilic surface: 215.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.