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PUBCHEM-ZINC06529702

 MMsINC code: MMs03785222
Type: Neutral
Formula: C24H32N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CC(Cc2ccccc2)C1=O)CC(=O)N1CCCC1CO
InChI:   InChI=1/C24H32N2O5/c27-17-21-11-6-13-26(21)22(28)16-19-9-4-5-10-20(15-18-7-2-1-3-8-18)24(30)31-14-12-25-23(19)29/h1-5,7-8,19-21,27H,6,9-17H2,(H,25,29)/b5-4+/t19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -2.23045  SlogP: 1.84427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743088  Sterimol/B1: 3.00891  Sterimol/B2: 3.13597  Sterimol/B3: 5.48891
  Sterimol/B4: 7.8202  Sterimol/L: 19.4217 
 
 Surface and Volume Properties
  Accessible surface: 682.115  Positive charged surface: 502.252  Negative charged surface: 179.863  Volume: 419.25
  Hydrophobic surface: 559.545  Hydrophilic surface: 122.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.