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NCID-ZINC01631029

 MMsINC code: MMs02276075
Type: Neutral
Formula: C25H20O8
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)C(O)=O
InChI:   InChI=1/C25H20O8/c26-22(27)21(33-25(30)19-14-8-3-9-15-19)20(32-24(29)18-12-6-2-7-13-18)16-31-23(28)17-10-4-1-5-11-17/h1-15,20-21H,16H2,(H,26,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.427 g/mol  logS: -6.11459  SlogP: 3.3792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201569  Sterimol/B1: 3.5003  Sterimol/B2: 4.52487  Sterimol/B3: 5.63064
  Sterimol/B4: 11.0439  Sterimol/L: 17.7215 
 
 Surface and Volume Properties
  Accessible surface: 740.395  Positive charged surface: 383.411  Negative charged surface: 356.984  Volume: 409
  Hydrophobic surface: 593.196  Hydrophilic surface: 147.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02276076
NCID-ZINC01631029