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NCID-ZINC05085731

 MMsINC code: MMs02439024
Type: Neutral
Formula: C21H31N3O8
SMILES:   O1C(COC(=O)CCC)C(OC(=O)CCC)C(O)C1N1C=CC(=NC1=O)NC(=O)CCC
InChI:   InChI=1/C21H31N3O8/c1-4-7-15(25)22-14-10-11-24(21(29)23-14)20-18(28)19(32-17(27)9-6-3)13(31-20)12-30-16(26)8-5-2/h10-11,13,18-20,28H,4-9,12H2,1-3H3,(H,22,23,25,29)/t13-,18-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.492 g/mol  logS: -3.7482  SlogP: 1.3915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421529  Sterimol/B1: 3.20899  Sterimol/B2: 5.01609  Sterimol/B3: 6.86131
  Sterimol/B4: 9.08651  Sterimol/L: 21.3177 
 
 Surface and Volume Properties
  Accessible surface: 803.255  Positive charged surface: 558.987  Negative charged surface: 244.268  Volume: 421.125
  Hydrophobic surface: 516.818  Hydrophilic surface: 286.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.