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PUBCHEM-ZINC04764370

 MMsINC code: MMs03168142
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C1N(CCC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C22H24N2O5/c25-20(28-15-17-8-3-1-4-9-17)14-23-21(26)19-12-7-13-24(19)22(27)29-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.40286  SlogP: 3.18  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0345481  Sterimol/B1: 2.83086  Sterimol/B2: 3.10784  Sterimol/B3: 4.13038
  Sterimol/B4: 8.08502  Sterimol/L: 22.4286 
 
 Surface and Volume Properties
  Accessible surface: 737.436  Positive charged surface: 465.128  Negative charged surface: 272.309  Volume: 380.875
  Hydrophobic surface: 620.698  Hydrophilic surface: 116.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.