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NCID-ZINC06003431

 MMsINC code: MMs02514928
Type: Neutral
Formula: C28H37N3O6
SMILES:   O(Cc1ccccc1)C(=O)CNC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)
C(C)C
InChI:   InChI=1/C28H37N3O6/c1-19(2)24(26(34)29-17-23(32)36-18-21-14-10-7-11-15-21)31-25(33)22(16-20-12-8-6-9-13-20)30-27(35)37-28(3,4)5/h6-15,19,22,24H,16-18H2,1-5H3,(H,29,34)(H,30,35)(H,31,33)/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.619 g/mol  logS: -5.90289  SlogP: 3.38917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930086  Sterimol/B1: 2.4335  Sterimol/B2: 5.27527  Sterimol/B3: 7.74829
  Sterimol/B4: 8.75805  Sterimol/L: 23.0822 
 
 Surface and Volume Properties
  Accessible surface: 878.359  Positive charged surface: 560.699  Negative charged surface: 317.661  Volume: 503.875
  Hydrophobic surface: 664.681  Hydrophilic surface: 213.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.