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NCID-ZINC05925039

 MMsINC code: MMs02511985
Type: Neutral
Formula: C30H22O10
SMILES:   O1c2c(CC(O)C1c1ccc(O)cc1)c(O)cc(O)c2C1=C(Oc2c(C1=O)c(O)cc(O)
c2)c1ccc(O)cc1
InChI:   InChI=1/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-21(36)25(30(18)40-28)26-27(38)24-20(35)9-17(33)10-23(24)39-29(26)14-3-7-16(32)8-4-14/h1-10,12,22,28,31-37H,11H2/t22-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.496 g/mol  logS: -5.95389  SlogP: 4.19637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.404376  Sterimol/B1: 4.34372  Sterimol/B2: 4.71403  Sterimol/B3: 6.65856
  Sterimol/B4: 9.13781  Sterimol/L: 15.5395 
 
 Surface and Volume Properties
  Accessible surface: 766.827  Positive charged surface: 474.531  Negative charged surface: 292.296  Volume: 469.25
  Hydrophobic surface: 429.007  Hydrophilic surface: 337.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.