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PUBCHEM-ZINC05764366

 MMsINC code: MMs03377867
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)C(O)C3)C
InChI:   InChI=1/C23H34O5/c1-21-6-3-14(24)10-18(21)19(25)11-17-16(21)4-7-22(2)15(5-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18-,19+,21+,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.43343  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147433  Sterimol/B1: 2.43021  Sterimol/B2: 2.82504  Sterimol/B3: 5.15945
  Sterimol/B4: 6.90847  Sterimol/L: 16.9631 
 
 Surface and Volume Properties
  Accessible surface: 570.526  Positive charged surface: 397.792  Negative charged surface: 172.734  Volume: 370.375
  Hydrophobic surface: 347.86  Hydrophilic surface: 222.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.