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SIAL-ZINC04543948

 MMsINC code: MMs03921663
Type: Neutral
Formula: C17H24N3O9P
SMILES:   P1(OC2C(OC(N3C=CC(=NC3=O)NC(=O)CCC)C2OC(=O)CCC)CO1)(O)=O
InChI:   InChI=1/C17H24N3O9P/c1-3-5-12(21)18-11-7-8-20(17(23)19-11)16-15(28-13(22)6-4-2)14-10(27-16)9-26-30(24,25)29-14/h7-8,10,14-16H,3-6,9H2,1-2H3,(H,24,25)(H,18,19,21,23)/t10-,14-,15+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=14.6378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.365 g/mol  logS: -2.89728  SlogP: 0.1329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590889  Sterimol/B1: 3.77629  Sterimol/B2: 3.87571  Sterimol/B3: 4.26916
  Sterimol/B4: 7.9214  Sterimol/L: 20.1349 
 
 Surface and Volume Properties
  Accessible surface: 691.368  Positive charged surface: 438.396  Negative charged surface: 252.972  Volume: 372
  Hydrophobic surface: 393.847  Hydrophilic surface: 297.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03921664
SIAL-ZINC04543948