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PUBCHEM-ZINC03799906

 MMsINC code: MMs03076605
Type: Ionized
Formula: C29H29FN3O4-
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(=O)[O-])n(nc2C
)-c1ccccc1
InChI:   InChI=1/C29H30FN3O4/c1-17(2)28-24(14-13-22(34)15-23(35)16-25(36)37)27(19-9-11-20(30)12-10-19)26-18(3)32-33(29(26)31-28)21-7-5-4-6-8-21/h4-14,17,22-23,34-35H,15-16H2,1-3H3,(H,36,37)/p-1/b14-13+/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.566 g/mol  logS: -7.53035  SlogP: 3.92352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658828  Sterimol/B1: 2.91541  Sterimol/B2: 3.44116  Sterimol/B3: 4.57518
  Sterimol/B4: 9.97924  Sterimol/L: 21.254 
 
 Surface and Volume Properties
  Accessible surface: 782.097  Positive charged surface: 454.967  Negative charged surface: 323.155  Volume: 482
  Hydrophobic surface: 586.92  Hydrophilic surface: 195.177
 
 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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Parent related molecule:


MMs03076604
PUBCHEM-ZINC03799906