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NCID-ZINC05023249

 MMsINC code: MMs02429192
Type: Neutral
Formula: C27H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C)Cc1ccccc1
InChI:   InChI=1/C27H28N2O5/c1-20(28-27(32)34-19-23-15-9-4-10-16-23)25(30)29-24(17-21-11-5-2-6-12-21)26(31)33-18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,28,32)(H,29,30)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.53 g/mol  logS: -6.11305  SlogP: 4.30497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763727  Sterimol/B1: 2.02512  Sterimol/B2: 3.81421  Sterimol/B3: 6.28963
  Sterimol/B4: 7.71794  Sterimol/L: 23.2256 
 
 Surface and Volume Properties
  Accessible surface: 799.292  Positive charged surface: 472.053  Negative charged surface: 327.239  Volume: 452.375
  Hydrophobic surface: 664.478  Hydrophilic surface: 134.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.