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PUBCHEM-ZINC06521291

 MMsINC code: MMs03779683
Type: Neutral
Formula: C11H16FN2O6P
SMILES:   P(O)(O)(=O)CCC1OC(N2C=C(C)C(=O)NC2=O)CC1F
InChI:   InChI=1/C11H16FN2O6P/c1-6-5-14(11(16)13-10(6)15)9-4-7(12)8(20-9)2-3-21(17,18)19/h5,7-9H,2-4H2,1H3,(H,13,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.229 g/mol  logS: -0.55393  SlogP: -0.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890001  Sterimol/B1: 2.34712  Sterimol/B2: 3.82694  Sterimol/B3: 4.43845
  Sterimol/B4: 5.60157  Sterimol/L: 15.3726 
 
 Surface and Volume Properties
  Accessible surface: 516.106  Positive charged surface: 299.298  Negative charged surface: 216.808  Volume: 258.625
  Hydrophobic surface: 236.572  Hydrophilic surface: 279.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.