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NCID-ZINC01642642

 MMsINC code: MMs02284382
Type: Neutral
Formula: C30H26O8
SMILES:   Oc1c2c(ccc1-c1c3c(C(=O)CC(O)(C3)C)c(O)c3c1cccc3O)cc1c(C(=O)C
C(O)(C1)C)c2O
InChI:   InChI=1/C30H26O8/c1-29(37)9-14-8-13-6-7-16(26(34)22(13)27(35)21(14)19(32)11-29)23-15-4-3-5-18(31)24(15)28(36)25-17(23)10-30(2,38)12-20(25)33/h3-8,31,34-38H,9-12H2,1-2H3/t29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.53 g/mol  logS: -7.10996  SlogP: 4.24214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872033  Sterimol/B1: 4.64756  Sterimol/B2: 4.92244  Sterimol/B3: 6.54015
  Sterimol/B4: 6.85083  Sterimol/L: 18.2158 
 
 Surface and Volume Properties
  Accessible surface: 732.21  Positive charged surface: 459.944  Negative charged surface: 256.028  Volume: 458
  Hydrophobic surface: 438.568  Hydrophilic surface: 293.642
 
 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: 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.