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NCID-ZINC01862527

 MMsINC code: MMs02374208
Type: Neutral
Formula: C22H33N2O9P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCC(=O)C(C)(C)C)(OCC(=O)C(
C)(C)C)=O
InChI:   InChI=1/C22H33N2O9P/c1-14-10-24(20(28)23-19(14)27)18-9-8-15(33-18)11-30-34(29,31-12-16(25)21(2,3)4)32-13-17(26)22(5,6)7/h8-10,15,18H,11-13H2,1-7H3,(H,23,27,28)/t15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=35.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.485 g/mol  logS: -3.16548  SlogP: 2.0412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156844  Sterimol/B1: 2.15639  Sterimol/B2: 3.26819  Sterimol/B3: 8.34616
  Sterimol/B4: 9.12202  Sterimol/L: 18.9822 
 
 Surface and Volume Properties
  Accessible surface: 798.68  Positive charged surface: 481.771  Negative charged surface: 316.909  Volume: 456.625
  Hydrophobic surface: 454.347  Hydrophilic surface: 344.333
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.