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PUBCHEM-ZINC02047613

 MMsINC code: MMs02865484
Type: Neutral
Formula: C10H14FN2O7P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1F)(O)(O)=O
InChI:   InChI=1/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-66.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.201 g/mol  logS: -0.60672  SlogP: -0.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519288  Sterimol/B1: 1.969  Sterimol/B2: 3.06104  Sterimol/B3: 3.26083
  Sterimol/B4: 8.21292  Sterimol/L: 14.4144 
 
 Surface and Volume Properties
  Accessible surface: 515.355  Positive charged surface: 289.296  Negative charged surface: 226.059  Volume: 246.375
  Hydrophobic surface: 206.731  Hydrophilic surface: 308.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865485
PUBCHEM-ZINC02047613