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NCID-ZINC05833286

 MMsINC code: MMs02504089
Type: Neutral
Formula: C21H33N2O11P
SMILES:   P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)
(C)C)=O
InChI:   InChI=1/C21H33N2O11P/c1-20(2,3)17(25)29-12-32-35(28,33-13-30-18(26)21(4,5)6)31-11-14-7-8-16(34-14)23-10-9-15(24)22-19(23)27/h9-10,14,16H,7-8,11-13H2,1-6H3,(H,22,24,27)/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=-3.08044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.472 g/mol  logS: -2.61089  SlogP: 1.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066574  Sterimol/B1: 3.4854  Sterimol/B2: 3.87631  Sterimol/B3: 3.96905
  Sterimol/B4: 13.2421  Sterimol/L: 19.2666 
 
 Surface and Volume Properties
  Accessible surface: 851.042  Positive charged surface: 551.983  Negative charged surface: 299.059  Volume: 458.875
  Hydrophobic surface: 511.549  Hydrophilic surface: 339.493
 
 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.