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NCID-ZINC05707038

 MMsINC code: MMs02487877
Type: Neutral
Formula: C28H36N2O7
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)CC(OCc1cccc
c1)=O
InChI:   InChI=1/C28H36N2O7/c1-19(2)24(30-27(34)37-28(3,4)5)25(32)29-22(26(33)36-18-21-14-10-7-11-15-21)16-23(31)35-17-20-12-8-6-9-13-20/h6-15,19,22,24H,16-18H2,1-5H3,(H,29,32)(H,30,34)/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.603 g/mol  logS: -5.95894  SlogP: 4.4302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0539092  Sterimol/B1: 1.969  Sterimol/B2: 5.43688  Sterimol/B3: 5.4617
  Sterimol/B4: 11.1687  Sterimol/L: 20.3439 
 
 Surface and Volume Properties
  Accessible surface: 898.651  Positive charged surface: 564.943  Negative charged surface: 333.707  Volume: 504
  Hydrophobic surface: 698.902  Hydrophilic surface: 199.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.