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PUBCHEM-ZINC06521123

 MMsINC code: MMs03779522
Type: Neutral
Formula: C17H17N2O7P
SMILES:   P1(OCc2c(O1)cccc2)(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)=O
InChI:   InChI=1/C17H17N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-6-13(25-15)10-24-27(22)23-9-12-4-2-3-5-14(12)26-27/h2-8,13,15H,9-10H2,1H3,(H,18,20,21)/t13-,15+,27+/m0/s1

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Potential Energy
Epot(MMFF94)=30.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.304 g/mol  logS: -3.10192  SlogP: 1.6532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128492  Sterimol/B1: 2.7838  Sterimol/B2: 3.00455  Sterimol/B3: 5.45059
  Sterimol/B4: 7.71644  Sterimol/L: 15.9295 
 
 Surface and Volume Properties
  Accessible surface: 587.941  Positive charged surface: 348.153  Negative charged surface: 239.788  Volume: 326
  Hydrophobic surface: 400.013  Hydrophilic surface: 187.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.