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NCID-ZINC05833111

 MMsINC code: MMs02504046
Type: Neutral
Formula: C17H27N4O11P
SMILES:   P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)N(C)C)(OCOC(=O)N(C)C)=
O
InChI:   InChI=1/C17H27N4O11P/c1-19(2)16(24)27-10-30-33(26,31-11-28-17(25)20(3)4)29-9-12-5-6-14(32-12)21-8-7-13(22)18-15(21)23/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,18,22,23)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-41.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.394 g/mol  logS: -0.85601  SlogP: -0.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222477  Sterimol/B1: 2.7296  Sterimol/B2: 5.18407  Sterimol/B3: 6.36402
  Sterimol/B4: 11.4611  Sterimol/L: 17.0075 
 
 Surface and Volume Properties
  Accessible surface: 782.129  Positive charged surface: 595.352  Negative charged surface: 186.776  Volume: 418.625
  Hydrophobic surface: 526.612  Hydrophilic surface: 255.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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.