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PUBCHEM-ZINC03871985

 MMsINC code: MMs03080872
Type: Neutral
Formula: C28H36O4
SMILES:   O=C1CC=2C(=CC1=O)C1(C(=CC=2)C2(CCC3(C(CC(CC3)(C(O)=O)C)C2(CC
1)C)C)C)C
InChI:   InChI=1/C28H36O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h6-7,15,22H,8-14,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.592 g/mol  logS: -8.7294  SlogP: 5.8249  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152697  Sterimol/B1: 3.07682  Sterimol/B2: 3.8765  Sterimol/B3: 4.34555
  Sterimol/B4: 7.67594  Sterimol/L: 16.3054 
 
 Surface and Volume Properties
  Accessible surface: 614.232  Positive charged surface: 384.667  Negative charged surface: 229.565  Volume: 426
  Hydrophobic surface: 377.025  Hydrophilic surface: 237.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03080873
PUBCHEM-ZINC03871985