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NCID-ZINC05179479

 MMsINC code: MMs02445904
Type: Neutral
Formula: C33H54O5
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(OC(=O)CCC(O)=O)c(C
)c2C
InChI:   InChI=1/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24+,33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.79 g/mol  logS: -10.4774  SlogP: 8.90483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237312  Sterimol/B1: 2.54778  Sterimol/B2: 3.75684  Sterimol/B3: 5.83488
  Sterimol/B4: 7.40029  Sterimol/L: 29.8376 
 
 Surface and Volume Properties
  Accessible surface: 972.427  Positive charged surface: 693.782  Negative charged surface: 278.644  Volume: 573.5
  Hydrophobic surface: 756.016  Hydrophilic surface: 216.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02445905
NCID-ZINC05179479