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CHEMDIV-ZINC01913179

 MMsINC code: MMs00869356
Type: Neutral
Formula: C27H32F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN(CC(C)C)CC(C)C)C(=O)C=1Oc1ccc(cc1)
CC
InChI:   InChI=1/C27H32F3NO4/c1-6-18-7-9-19(10-8-18)34-25-23(33)20-11-12-22(32)21(24(20)35-26(25)27(28,29)30)15-31(13-16(2)3)14-17(4)5/h7-12,16-17,32H,6,13-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.55 g/mol  logS: -7.64246  SlogP: 7.18287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126871  Sterimol/B1: 2.96306  Sterimol/B2: 4.47495  Sterimol/B3: 6.17394
  Sterimol/B4: 7.4063  Sterimol/L: 18.9259 
 
 Surface and Volume Properties
  Accessible surface: 733.872  Positive charged surface: 438.744  Negative charged surface: 295.128  Volume: 458.625
  Hydrophobic surface: 507.042  Hydrophilic surface: 226.83
 
 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


MMs00869357
CHEMDIV-ZINC01913179