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ACROSORGANICS-ZINC03861761

 MMsINC code: MMs00016098
Type: Neutral
Formula: C13H15IN2O7
SMILES:   IC1=CN(C2OC(COC(=O)C)C(OC(=O)C)C2)C(=O)NC1=O
InChI:   InChI=1/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)/t9-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.174 g/mol  logS: -3.38592  SlogP: 0.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122845  Sterimol/B1: 2.11068  Sterimol/B2: 3.89704  Sterimol/B3: 4.12444
  Sterimol/B4: 10.9434  Sterimol/L: 14.736 
 
 Surface and Volume Properties
  Accessible surface: 591.283  Positive charged surface: 302.402  Negative charged surface: 288.881  Volume: 298.375
  Hydrophobic surface: 396.512  Hydrophilic surface: 194.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.