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PUBCHEM-ZINC04764012

 MMsINC code: MMs03168052
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C23H26N2O5/c1-29-22(27)20-13-8-14-25(20)21(26)19(15-17-9-4-2-5-10-17)24-23(28)30-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,24,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.46433  SlogP: 2.95447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541199  Sterimol/B1: 2.09014  Sterimol/B2: 3.06385  Sterimol/B3: 3.92599
  Sterimol/B4: 10.8527  Sterimol/L: 17.4306 
 
 Surface and Volume Properties
  Accessible surface: 693.21  Positive charged surface: 457.014  Negative charged surface: 236.195  Volume: 397.5
  Hydrophobic surface: 600.597  Hydrophilic surface: 92.613
 
 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: no related molecules available.