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MDPI-ZINC04293116

 MMsINC code: MMs02187095
Type: Neutral
Formula: C29H46O6
SMILES:   O(C(=O)C)C1C2C3CCC(C(CCC(OC)=O)C)C3(CCC2C2(C(C1)CC(OC(=O)C)C
C2)C)C
InChI:   InChI=1/C29H46O6/c1-17(7-10-26(32)33-6)22-8-9-23-27-24(12-14-29(22,23)5)28(4)13-11-21(34-18(2)30)15-20(28)16-25(27)35-19(3)31/h17,20-25,27H,7-16H2,1-6H3/t17-,20-,21+,22+,23+,24+,25+,27+,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.681 g/mol  logS: -7.91232  SlogP: 5.7079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166389  Sterimol/B1: 3.31701  Sterimol/B2: 5.19129  Sterimol/B3: 6.5934
  Sterimol/B4: 6.90945  Sterimol/L: 18.7969 
 
 Surface and Volume Properties
  Accessible surface: 748.423  Positive charged surface: 528.65  Negative charged surface: 219.773  Volume: 494.25
  Hydrophobic surface: 594.738  Hydrophilic surface: 153.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.