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PUBCHEM-ZINC06523980

 MMsINC code: MMs03782044
Type: Neutral
Formula: C10H13IN2O5
SMILES:   IC1=CN(C2CC(CO)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C10H13IN2O5/c11-5-2-13(10(18)12-9(5)17)6-1-4(3-14)7(15)8(6)16/h2,4,6-8,14-16H,1,3H2,(H,12,17,18)/t4-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.127 g/mol  logS: -2.0002  SlogP: -0.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154492  Sterimol/B1: 3.12839  Sterimol/B2: 4.02856  Sterimol/B3: 4.09919
  Sterimol/B4: 4.36705  Sterimol/L: 14.2706 
 
 Surface and Volume Properties
  Accessible surface: 466.726  Positive charged surface: 259.148  Negative charged surface: 207.578  Volume: 238.625
  Hydrophobic surface: 242.628  Hydrophilic surface: 224.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.