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NCID-ZINC05890434

 MMsINC code: MMs02510566
Type: Neutral
Formula: C23H27NO8
SMILES:   O1C2C(C3N(CCC3=CC2OC(=O)C)C)c2c(cc(OC)c(OC(=O)CC(O)C)c2)C1=O
InChI:   InChI=1/C23H27NO8/c1-11(25)7-19(27)31-17-9-14-15(10-16(17)29-4)23(28)32-22-18(30-12(2)26)8-13-5-6-24(3)21(13)20(14)22/h8-11,18,20-22,25H,5-7H2,1-4H3/t11-,18+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.468 g/mol  logS: -3.2366  SlogP: 1.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163948  Sterimol/B1: 3.99016  Sterimol/B2: 4.41319  Sterimol/B3: 5.26535
  Sterimol/B4: 8.27805  Sterimol/L: 16.8134 
 
 Surface and Volume Properties
  Accessible surface: 704.879  Positive charged surface: 507.275  Negative charged surface: 197.604  Volume: 400.75
  Hydrophobic surface: 508.921  Hydrophilic surface: 195.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02510567
NCID-ZINC05890434