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MDPI-ZINC03845417

 MMsINC code: MMs02178740
Type: Neutral
Formula: C24H31NO4
SMILES:   O(C(=O)C(Cc1ccccc1)CNCC(Cc1ccccc1)C(OCC)=O)CC
InChI:   InChI=1/C24H31NO4/c1-3-28-23(26)21(15-19-11-7-5-8-12-19)17-25-18-22(24(27)29-4-2)16-20-13-9-6-10-14-20/h5-14,21-22,25H,3-4,15-18H2,1-2H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -3.99994  SlogP: 3.41994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118567  Sterimol/B1: 2.41421  Sterimol/B2: 2.46435  Sterimol/B3: 6.22326
  Sterimol/B4: 7.95838  Sterimol/L: 18.8137 
 
 Surface and Volume Properties
  Accessible surface: 713.686  Positive charged surface: 487.254  Negative charged surface: 226.432  Volume: 409.75
  Hydrophobic surface: 632.079  Hydrophilic surface: 81.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02178741
MDPI-ZINC03845417