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MAYBRIDGE-ZINC04369857

 MMsINC code: MMs02172084
Type: Neutral
Formula: C23H31FO5
SMILES:   FC12C(C3CCC(OC(=O)C)(C(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19+,20+,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.494 g/mol  logS: -3.3832  SlogP: 3.892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194983  Sterimol/B1: 2.67024  Sterimol/B2: 3.10662  Sterimol/B3: 6.3212
  Sterimol/B4: 6.79849  Sterimol/L: 14.9458 
 
 Surface and Volume Properties
  Accessible surface: 586.227  Positive charged surface: 362.446  Negative charged surface: 223.781  Volume: 378.875
  Hydrophobic surface: 422.709  Hydrophilic surface: 163.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.