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NCID-ZINC01863405

 MMsINC code: MMs02374528
Type: Neutral
Formula: C11H17N2O5P
SMILES:   P(OCC)(OCC)(=O)\C=C/N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H17N2O5P/c1-4-17-19(16,18-5-2)7-6-13-8-9(3)10(14)12-11(13)15/h6-8H,4-5H2,1-3H3,(H,12,14,15)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.24 g/mol  logS: -1.03859  SlogP: 1.1091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373336  Sterimol/B1: 2.154  Sterimol/B2: 3.71515  Sterimol/B3: 5.99666
  Sterimol/B4: 7.20954  Sterimol/L: 11.6443 
 
 Surface and Volume Properties
  Accessible surface: 472.57  Positive charged surface: 280.089  Negative charged surface: 192.481  Volume: 251.375
  Hydrophobic surface: 277.527  Hydrophilic surface: 195.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.