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NCID-ZINC05833216

 MMsINC code: MMs02504072
Type: Neutral
Formula: C17H24FN2O10P
SMILES:   P1(OC(OC(=O)C(C)(C)C)CCO1)(OCC1OC(N2C=C(F)C(=O)NC2=O)CC1O)=O
InChI:   InChI=1/C17H24FN2O10P/c1-17(2,3)15(23)29-13-4-5-26-31(25,30-13)27-8-11-10(21)6-12(28-11)20-7-9(18)14(22)19-16(20)24/h7,10-13,21H,4-6,8H2,1-3H3,(H,19,22,24)/t10-,11-,12-,13-,31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.355 g/mol  logS: -2.39532  SlogP: 0.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132848  Sterimol/B1: 2.17259  Sterimol/B2: 4.77548  Sterimol/B3: 7.22725
  Sterimol/B4: 7.3167  Sterimol/L: 16.8659 
 
 Surface and Volume Properties
  Accessible surface: 710.134  Positive charged surface: 448.531  Negative charged surface: 261.603  Volume: 378
  Hydrophobic surface: 419.716  Hydrophilic surface: 290.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.