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NCID-ZINC04916975

 MMsINC code: MMs02415975
Type: Neutral
Formula: C24H33FO5
SMILES:   FC12C(C3CCC(OC(=O)C)(C(=O)C)C3(CC1O)C)CCC1=CC(=O)C(CC12C)C
InChI:   InChI=1/C24H33FO5/c1-13-11-21(4)16(10-19(13)28)6-7-18-17-8-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(18,21)25/h10,13,17-18,20,29H,6-9,11-12H2,1-5H3/t13-,17+,18+,20+,21+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.521 g/mol  logS: -3.58497  SlogP: 4.138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160301  Sterimol/B1: 2.32504  Sterimol/B2: 4.15101  Sterimol/B3: 4.57206
  Sterimol/B4: 7.25941  Sterimol/L: 15.6791 
 
 Surface and Volume Properties
  Accessible surface: 599.789  Positive charged surface: 387.201  Negative charged surface: 212.588  Volume: 394.375
  Hydrophobic surface: 440.477  Hydrophilic surface: 159.312
 
 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.