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NCID-ZINC05833149

 MMsINC code: MMs02504054
Type: Neutral
Formula: C22H35N2O11P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1)(OCOC(=O)C(C)(C)C)(OCOC(=O)C
(C)(C)C)=O
InChI:   InChI=1/C22H35N2O11P/c1-14-10-24(20(28)23-17(14)25)16-9-8-15(35-16)11-32-36(29,33-12-30-18(26)21(2,3)4)34-13-31-19(27)22(5,6)7/h10,15-16H,8-9,11-13H2,1-7H3,(H,23,25,28)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.96412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 534.499 g/mol  logS: -2.62784  SlogP: 2.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234129  Sterimol/B1: 2.26464  Sterimol/B2: 6.79602  Sterimol/B3: 7.80818
  Sterimol/B4: 9.07462  Sterimol/L: 17.5823 
 
 Surface and Volume Properties
  Accessible surface: 858.883  Positive charged surface: 570.972  Negative charged surface: 287.911  Volume: 477.75
  Hydrophobic surface: 535.404  Hydrophilic surface: 323.479
 
 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.