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NCID-ZINC05811087

 MMsINC code: MMs02500572
Type: Neutral
Formula: C25H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc3c(COC3=O)c2-c2cc3OCOc3cc2)ccc
1O
InChI:   InChI=1/C25H22O11/c26-7-17-20(28)21(29)22(30)25(35-17)36-23-14(27)3-1-10-5-12-13(8-32-24(12)31)18(19(10)23)11-2-4-15-16(6-11)34-9-33-15/h1-6,17,20-22,25-30H,7-9H2/t17-,20+,21+,22+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.44 g/mol  logS: -5.19885  SlogP: 1.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175176  Sterimol/B1: 2.84171  Sterimol/B2: 3.8425  Sterimol/B3: 4.25083
  Sterimol/B4: 10.6209  Sterimol/L: 15.1484 
 
 Surface and Volume Properties
  Accessible surface: 647.778  Positive charged surface: 441.655  Negative charged surface: 195.05  Volume: 413.875
  Hydrophobic surface: 349.49  Hydrophilic surface: 298.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.