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NCID-ZINC05706846

 MMsINC code: MMs02487648
Type: Neutral
Formula: C26H32N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)CCCC
InChI:   InChI=1/C26H32N2O5/c1-2-3-15-22(25(30)32-18-20-11-6-4-7-12-20)27-24(29)23-16-10-17-28(23)26(31)33-19-21-13-8-5-9-14-21/h4-9,11-14,22-23H,2-3,10,15-19H2,1H3,(H,27,29)/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.551 g/mol  logS: -5.96228  SlogP: 4.7388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103925  Sterimol/B1: 2.19367  Sterimol/B2: 2.3561  Sterimol/B3: 7.40801
  Sterimol/B4: 9.74812  Sterimol/L: 21.9969 
 
 Surface and Volume Properties
  Accessible surface: 827.018  Positive charged surface: 543.559  Negative charged surface: 283.459  Volume: 450.375
  Hydrophobic surface: 709.082  Hydrophilic surface: 117.936
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.