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PUBCHEM-ZINC03799911

MMsINC code: MMs03076607

Type: Ionized
Formula: C29H29FN3O4-
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(=O)[O-])n(nc2-
c1ccccc1)C
InChI:   InChI=1/C29H30FN3O4/c1-17(2)27-23(14-13-21(34)15-22(35)16-24(36)37)25(18-9-11-20(30)12-10-18)26-28(19-7-5-4-6-8-19)32-33(3)29(26)31-27/h4-14,17,21-22,34-35H,15-16H2,1-3H3,(H,36,37)/p-1/b14-13+/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.566 g/mol  logS: -7.78828  SlogP: 4.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957855  Sterimol/B1: 2.77288  Sterimol/B2: 2.87159  Sterimol/B3: 5.19184
  Sterimol/B4: 11.5457  Sterimol/L: 17.5485 
 
 Surface and Volume Properties
  Accessible surface: 781.46  Positive charged surface: 507.263  Negative charged surface: 270.293  Volume: 480.75
  Hydrophobic surface: 574.877  Hydrophilic surface: 206.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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MMs03076606
PUBCHEM-ZINC03799911