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NCID-ZINC04522535

 MMsINC code: MMs02389239
Type: Neutral
Formula: C27H21NO8
SMILES:   O1c2c(ccc(O)c2)C(O)=C(C(C=2C(Oc3c(ccc(O)c3)C=2O)=O)c2ccc(N(C
)C)cc2)C1=O
InChI:   InChI=1/C27H21NO8/c1-28(2)14-5-3-13(4-6-14)21(22-24(31)17-9-7-15(29)11-19(17)35-26(22)33)23-25(32)18-10-8-16(30)12-20(18)36-27(23)34/h3-12,21,29-32H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.464 g/mol  logS: -6.22624  SlogP: 4.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154318  Sterimol/B1: 4.12245  Sterimol/B2: 4.63555  Sterimol/B3: 5.90083
  Sterimol/B4: 9.98242  Sterimol/L: 16.353 
 
 Surface and Volume Properties
  Accessible surface: 706.396  Positive charged surface: 462.463  Negative charged surface: 243.934  Volume: 424.5
  Hydrophobic surface: 483.776  Hydrophilic surface: 222.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.