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PUBCHEM-ZINC04533300

 MMsINC code: MMs03130650
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CC2CCC3C4CC=C(C)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O3/c1-14-5-8-19-18-7-6-16-13-17(26-15(2)24)9-11-22(16,3)20(18)10-12-23(19,4)21(14)25/h5,16-20H,6-13H2,1-4H3/t16-,17-,18-,19+,20-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.79913  SlogP: 5.0861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130173  Sterimol/B1: 3.11297  Sterimol/B2: 3.68996  Sterimol/B3: 4.42408
  Sterimol/B4: 6.33145  Sterimol/L: 16.0516 
 
 Surface and Volume Properties
  Accessible surface: 586.271  Positive charged surface: 405.668  Negative charged surface: 180.602  Volume: 366
  Hydrophobic surface: 482.849  Hydrophilic surface: 103.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.