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IFLAB-ZINC05300484

 MMsINC code: MMs02091036
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(C(C)C)C(C)C)
C
InChI:   InChI=1/C23H30N2O5/c1-8-30-23(28)18-15(6)24-20(19(18)16-9-11-17(29-7)12-10-16)21(26)22(27)25(13(2)3)14(4)5/h9-14,24H,8H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -5.16044  SlogP: 4.00352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917135  Sterimol/B1: 2.57624  Sterimol/B2: 4.74661  Sterimol/B3: 5.38023
  Sterimol/B4: 9.46197  Sterimol/L: 17.5235 
 
 Surface and Volume Properties
  Accessible surface: 703.24  Positive charged surface: 481.315  Negative charged surface: 221.925  Volume: 409.25
  Hydrophobic surface: 524.026  Hydrophilic surface: 179.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.