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NCID-ZINC06019272

 MMsINC code: MMs02517896
Type: Neutral
Formula: C23H26O8
SMILES:   O1CC(C(=O)c2cc(O)c(OC(C)C)cc2)C(Cc2cc(OC)c(O)c(OC)c2)C1=O
InChI:   InChI=1/C23H26O8/c1-12(2)31-18-6-5-14(10-17(18)24)21(25)16-11-30-23(27)15(16)7-13-8-19(28-3)22(26)20(9-13)29-4/h5-6,8-10,12,15-16,24,26H,7,11H2,1-4H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.453 g/mol  logS: -3.67079  SlogP: 3.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693636  Sterimol/B1: 2.32167  Sterimol/B2: 5.38299  Sterimol/B3: 6.07822
  Sterimol/B4: 6.51544  Sterimol/L: 19.3253 
 
 Surface and Volume Properties
  Accessible surface: 714.606  Positive charged surface: 503.392  Negative charged surface: 211.214  Volume: 399.625
  Hydrophobic surface: 484.132  Hydrophilic surface: 230.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.