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NCID-ZINC05520028

 MMsINC code: MMs02470258
Type: Neutral
Formula: C30H18O10
SMILES:   Oc1cc(O)c2c(c1-c1c3c(C(=O)c4c(cc(cc4O)C)C3=O)c(O)cc1O)C(=O)c
1c(C2=O)c(O)cc(c1)C
InChI:   InChI=1/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.464 g/mol  logS: -7.58764  SlogP: 3.75484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364615  Sterimol/B1: 2.35296  Sterimol/B2: 3.65435  Sterimol/B3: 7.97717
  Sterimol/B4: 9.52098  Sterimol/L: 15.7006 
 
 Surface and Volume Properties
  Accessible surface: 741.395  Positive charged surface: 454.436  Negative charged surface: 286.96  Volume: 448.5
  Hydrophobic surface: 420.187  Hydrophilic surface: 321.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.