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PUBCHEM-ZINC04654749

 MMsINC code: MMs03147335
Type: Neutral
Formula: C22H18O8
SMILES:   OC1(CC(=O)c2c(cc3c(C(=O)c4c(cccc4O)C3=O)c2O)C1C(OC)=O)CC
InChI:   InChI=1/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.378 g/mol  logS: -4.14097  SlogP: 1.8573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498557  Sterimol/B1: 2.55875  Sterimol/B2: 3.43245  Sterimol/B3: 5.04286
  Sterimol/B4: 8.03136  Sterimol/L: 15.9282 
 
 Surface and Volume Properties
  Accessible surface: 598.377  Positive charged surface: 375.872  Negative charged surface: 222.506  Volume: 349.375
  Hydrophobic surface: 358.942  Hydrophilic surface: 239.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.