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NCID-ZINC05327947

 MMsINC code: MMs02451227
Type: Neutral
Formula: C18H29N4O6P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)(N1CC1(C)C)N1CC1(C)C
InChI:   InChI=1/C18H29N4O6P/c1-11-7-20(16(25)19-15(11)24)14-6-12(23)13(28-14)8-27-29(26,21-9-17(21,2)3)22-10-18(22,4)5/h7,12-14,23H,6,8-10H2,1-5H3,(H,19,24,25)/t12-,13-,14-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.426 g/mol  logS: -1.41399  SlogP: 0.1608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117211  Sterimol/B1: 2.2573  Sterimol/B2: 3.28093  Sterimol/B3: 6.78974
  Sterimol/B4: 7.84851  Sterimol/L: 17.0829 
 
 Surface and Volume Properties
  Accessible surface: 671.559  Positive charged surface: 447.461  Negative charged surface: 224.098  Volume: 386.75
  Hydrophobic surface: 493.946  Hydrophilic surface: 177.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.