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NCID-ZINC04213357

 MMsINC code: MMs02383090
Type: Neutral
Formula: C24H31FO5
SMILES:   FC12C(C3CCC(OC(=O)C)(C(=O)C)C3(CC1O)C)CC(C1=CC(=O)C=CC12C)C
InChI:   InChI=1/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.505 g/mol  logS: -4.32055  SlogP: 3.914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174217  Sterimol/B1: 2.43237  Sterimol/B2: 4.1345  Sterimol/B3: 4.90315
  Sterimol/B4: 7.32256  Sterimol/L: 15.4653 
 
 Surface and Volume Properties
  Accessible surface: 598.063  Positive charged surface: 367.941  Negative charged surface: 230.122  Volume: 388
  Hydrophobic surface: 421.784  Hydrophilic surface: 176.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.