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NCID-ZINC03590915

 MMsINC code: MMs02380638
Type: Neutral
Formula: C30H33NO9
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)c1cc(OC)c(OC)c(OC)c1)CCc1c2c(OC
)c(OC)c(OC)c1
InChI:   InChI=1/C30H33NO9/c1-34-22-11-9-18-19(15-21(22)32)20(10-8-16-12-25(37-4)28(39-6)29(40-7)26(16)18)31-30(33)17-13-23(35-2)27(38-5)24(14-17)36-3/h9,11-15,20H,8,10H2,1-7H3,(H,31,33)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.592 g/mol  logS: -6.09007  SlogP: 3.90577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216016  Sterimol/B1: 2.5394  Sterimol/B2: 5.06917  Sterimol/B3: 6.78603
  Sterimol/B4: 13.032  Sterimol/L: 19.2906 
 
 Surface and Volume Properties
  Accessible surface: 852.159  Positive charged surface: 707.278  Negative charged surface: 144.88  Volume: 512
  Hydrophobic surface: 745.229  Hydrophilic surface: 106.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.