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PUBCHEM-ZINC06504927

MMsINC code: MMs03774003

Type: Neutral
Formula: C11H17N2O8P
SMILES:   P(OCC1OCC(N2C=C(C)C(=O)NC2=O)CC1O)(O)(O)=O
InChI:   InChI=1/C11H17N2O8P/c1-6-3-13(11(16)12-10(6)15)7-2-8(14)9(20-4-7)5-21-22(17,18)19/h3,7-9,14H,2,4-5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-26.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.237 g/mol  logS: -0.19976  SlogP: -2.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161449  Sterimol/B1: 2.13858  Sterimol/B2: 3.72712  Sterimol/B3: 3.87073
  Sterimol/B4: 8.18677  Sterimol/L: 13.7898 
 
 Surface and Volume Properties
  Accessible surface: 501.106  Positive charged surface: 314.495  Negative charged surface: 186.612  Volume: 265.75
  Hydrophobic surface: 224.45  Hydrophilic surface: 276.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03774004
PUBCHEM-ZINC06504927