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CHEMDIV-ZINC04270645

 MMsINC code: MMs00932950
Type: Neutral
Formula: C18H23N3O6
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NCC(OC)=O
InChI:   InChI=1/C18H23N3O6/c1-26-16(23)11-19-17(24)14-8-5-9-21(14)15(22)10-20-18(25)27-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,24)(H,20,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -2.80753  SlogP: 0.4594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029756  Sterimol/B1: 2.41061  Sterimol/B2: 3.54186  Sterimol/B3: 3.77758
  Sterimol/B4: 9.6179  Sterimol/L: 20.8287 
 
 Surface and Volume Properties
  Accessible surface: 688.287  Positive charged surface: 481.114  Negative charged surface: 207.173  Volume: 350.125
  Hydrophobic surface: 509.253  Hydrophilic surface: 179.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.