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NCID-ZINC04758991

 MMsINC code: MMs02401081
Type: Neutral
Formula: C24H31FO6
SMILES:   FC12C(C3CCC(O)(C(=O)C(OC(=O)C)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C24H31FO6/c1-13(31-14(2)26)20(29)23(30)10-8-17-18-6-5-15-11-16(27)7-9-21(15,3)24(18,25)19(28)12-22(17,23)4/h7,9,11,13,17-19,28,30H,5-6,8,10,12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.504 g/mol  logS: -3.92264  SlogP: 3.0289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0838716  Sterimol/B1: 2.84547  Sterimol/B2: 3.28425  Sterimol/B3: 4.34803
  Sterimol/B4: 6.85961  Sterimol/L: 18.9859 
 
 Surface and Volume Properties
  Accessible surface: 622.225  Positive charged surface: 382.283  Negative charged surface: 239.942  Volume: 396.875
  Hydrophobic surface: 411.306  Hydrophilic surface: 210.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.