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PUBCHEM-ZINC02183310

 MMsINC code: MMs02882738
Type: Neutral
Formula: C32H33FN2O4
SMILES:   Fc1ccc(cc1)-c1n(CCC(O)CC(OC)=O)c(C(C)C)c(C(=O)Nc2ccccc2)c1-c
1ccccc1
InChI:   InChI=1/C32H33FN2O4/c1-21(2)30-29(32(38)34-25-12-8-5-9-13-25)28(22-10-6-4-7-11-22)31(23-14-16-24(33)17-15-23)35(30)19-18-26(36)20-27(37)39-3/h4-17,21,26,36H,18-20H2,1-3H3,(H,34,38)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.624 g/mol  logS: -7.81489  SlogP: 6.9174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0960907  Sterimol/B1: 2.31911  Sterimol/B2: 3.30029  Sterimol/B3: 6.78966
  Sterimol/B4: 10.0492  Sterimol/L: 20.3806 
 
 Surface and Volume Properties
  Accessible surface: 838.223  Positive charged surface: 521.532  Negative charged surface: 316.691  Volume: 517.75
  Hydrophobic surface: 709.052  Hydrophilic surface: 129.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.