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PUBCHEM-ZINC06521270

 MMsINC code: MMs03779664
Type: Neutral
Formula: C10H15N2O6P
SMILES:   P(O)(O)(=O)CC1OC(N2C=C(C)C(=O)NC2=O)CC1
InChI:   InChI=1/C10H15N2O6P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(18-8)5-19(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.212 g/mol  logS: -0.23024  SlogP: -0.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139966  Sterimol/B1: 2.33688  Sterimol/B2: 3.52562  Sterimol/B3: 5.04061
  Sterimol/B4: 5.20659  Sterimol/L: 13.9546 
 
 Surface and Volume Properties
  Accessible surface: 480.998  Positive charged surface: 295.973  Negative charged surface: 185.025  Volume: 236.125
  Hydrophobic surface: 244.722  Hydrophilic surface: 236.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.