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NCID-ZINC01650230

 MMsINC code: MMs02289974
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)=11.334 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: 0.061629  Sterimol/B1: 3.10412  Sterimol/B2: 3.33556  Sterimol/B3: 5.48339
  Sterimol/B4: 9.30466  Sterimol/L: 17.2947 
 
 Surface and Volume Properties
  Accessible surface: 718.523  Positive charged surface: 444.849  Negative charged surface: 273.674  Volume: 374.75
  Hydrophobic surface: 410.134  Hydrophilic surface: 308.389
 
 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.