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NCID-ZINC04758106

 MMsINC code: MMs02400441
Type: Neutral
Formula: C28H40O7
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(=O)CC(OC(=O)C)C(OC)=O)C4(CCC3C2(C
C1)C)C
InChI:   InChI=1/C28H40O7/c1-16(29)34-19-10-12-27(3)18(14-19)6-7-20-21-8-9-23(28(21,4)13-11-22(20)27)24(31)15-25(26(32)33-5)35-17(2)30/h6,19-23,25H,7-15H2,1-5H3/t19-,20-,21-,22-,23+,25+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.621 g/mol  logS: -6.48459  SlogP: 4.561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468236  Sterimol/B1: 3.32192  Sterimol/B2: 4.23682  Sterimol/B3: 5.90312
  Sterimol/B4: 6.19338  Sterimol/L: 22.6302 
 
 Surface and Volume Properties
  Accessible surface: 780.361  Positive charged surface: 543.272  Negative charged surface: 237.089  Volume: 475.375
  Hydrophobic surface: 620.564  Hydrophilic surface: 159.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.