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PUBCHEM-ZINC03875279

 MMsINC code: MMs03082903
Type: Neutral
Formula: C35H58O5
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)(C)C)(C)C)C)c(C)c(OC(=O)CCC(O)
=O)c(C)c2C
InChI:   InChI=1/C35H58O5/c1-24(2)14-11-18-33(6,7)19-12-20-34(8,9)21-13-22-35(10)23-17-28-27(5)31(25(3)26(4)32(28)40-35)39-30(38)16-15-29(36)37/h24H,11-23H2,1-10H3,(H,36,37)/t35-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.844 g/mol  logS: -11.5079  SlogP: 9.68503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265237  Sterimol/B1: 2.55119  Sterimol/B2: 3.88098  Sterimol/B3: 6.01413
  Sterimol/B4: 7.32546  Sterimol/L: 29.8637 
 
 Surface and Volume Properties
  Accessible surface: 989.049  Positive charged surface: 691.997  Negative charged surface: 297.051  Volume: 604.875
  Hydrophobic surface: 751.16  Hydrophilic surface: 237.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03082904
PUBCHEM-ZINC03875279