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CHEMDIV-ZINC01916146

 MMsINC code: MMs00869476
Type: Neutral
Formula: C27H32F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN(CC(C)C)CC(C)C)C(=O)C=1Oc1cc(ccc1C
)C
InChI:   InChI=1/C27H32F3NO4/c1-15(2)12-31(13-16(3)4)14-20-21(32)10-9-19-23(33)25(26(27(28,29)30)35-24(19)20)34-22-11-17(5)7-8-18(22)6/h7-11,15-16,32H,12-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.55 g/mol  logS: -7.28771  SlogP: 7.23734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166282  Sterimol/B1: 2.01704  Sterimol/B2: 5.92484  Sterimol/B3: 6.56703
  Sterimol/B4: 7.67132  Sterimol/L: 17.2727 
 
 Surface and Volume Properties
  Accessible surface: 719.84  Positive charged surface: 438.35  Negative charged surface: 281.49  Volume: 460.375
  Hydrophobic surface: 526.379  Hydrophilic surface: 193.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00869477
CHEMDIV-ZINC01916146