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CHEMDIV-ZINC03958456

 MMsINC code: MMs00921766
Type: Neutral
Formula: C21H27N3O6
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)N1CCCC1C(OC)=O
InChI:   InChI=1/C21H27N3O6/c1-29-20(27)17-10-6-12-24(17)19(26)16-9-5-11-23(16)18(25)13-22-21(28)30-14-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3,(H,22,28)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.462 g/mol  logS: -3.25392  SlogP: 1.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461525  Sterimol/B1: 2.49038  Sterimol/B2: 2.72085  Sterimol/B3: 4.679
  Sterimol/B4: 11.0037  Sterimol/L: 18.7779 
 
 Surface and Volume Properties
  Accessible surface: 725.335  Positive charged surface: 531.216  Negative charged surface: 194.119  Volume: 392.5
  Hydrophobic surface: 599.578  Hydrophilic surface: 125.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.