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PUBCHEM-ZINC06795547

 MMsINC code: MMs03863000
Type: Neutral
Formula: C23H36O4
SMILES:   O(C(=O)C)C1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(O)C)C
InChI:   InChI=1/C23H36O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h13,15-19,21,24H,5-12H2,1-4H3/t13-,15+,16+,17-,18-,19+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -4.85046  SlogP: 4.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874606  Sterimol/B1: 3.2596  Sterimol/B2: 3.75739  Sterimol/B3: 4.77164
  Sterimol/B4: 5.21865  Sterimol/L: 18.7151 
 
 Surface and Volume Properties
  Accessible surface: 602.472  Positive charged surface: 426.493  Negative charged surface: 175.979  Volume: 378.125
  Hydrophobic surface: 455.254  Hydrophilic surface: 147.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.