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NCID-ZINC04416630

 MMsINC code: MMs02386396
Type: Neutral
Formula: C32H31NO11
SMILES:   O1C(c2c(c(OC)c(OC)cc2)C1=O)C1N(CCc2c1c(OC)c1OCOc1c2C1OC(=O)c
2c1ccc(OC)c2OC)C
InChI:   InChI=1/C32H31NO11/c1-33-12-11-14-19(23(33)25-16-8-10-18(37-3)27(39-5)22(16)32(35)44-25)28(40-6)30-29(41-13-42-30)20(14)24-15-7-9-17(36-2)26(38-4)21(15)31(34)43-24/h7-10,23-25H,11-13H2,1-6H3/t23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=273.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 605.596 g/mol  logS: -6.2177  SlogP: 4.44527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948915  Sterimol/B1: 2.92552  Sterimol/B2: 3.74217  Sterimol/B3: 6.79372
  Sterimol/B4: 7.51713  Sterimol/L: 21.7491 
 
 Surface and Volume Properties
  Accessible surface: 839.86  Positive charged surface: 665.119  Negative charged surface: 174.741  Volume: 531.5
  Hydrophobic surface: 668.955  Hydrophilic surface: 170.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02386397
NCID-ZINC04416630