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PUBCHEM-ZINC06481287

 MMsINC code: MMs03757672
Type: Neutral
Formula: C23H25NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1COC(=O)c1ccccc1)C
InChI:   InChI=1/C23H25NO4/c1-24-18-12-13-20(24)19(15-27-22(25)16-8-4-2-5-9-16)21(14-18)28-23(26)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -4.81989  SlogP: 3.5517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163273  Sterimol/B1: 2.33575  Sterimol/B2: 3.67238  Sterimol/B3: 4.56449
  Sterimol/B4: 11.0794  Sterimol/L: 15.3532 
 
 Surface and Volume Properties
  Accessible surface: 636.537  Positive charged surface: 405.841  Negative charged surface: 230.696  Volume: 374.875
  Hydrophobic surface: 579.695  Hydrophilic surface: 56.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03757673
PUBCHEM-ZINC06481287