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PUBCHEM-ZINC06425434

 MMsINC code: MMs03724953
Type: Neutral
Formula: C11H15IN2O4
SMILES:   IC1CC(OC1CO)N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H15IN2O4/c1-2-6-4-14(11(17)13-10(6)16)9-3-7(12)8(5-15)18-9/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.155 g/mol  logS: -2.81894  SlogP: 1.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140019  Sterimol/B1: 2.31955  Sterimol/B2: 3.34538  Sterimol/B3: 5.0917
  Sterimol/B4: 5.20779  Sterimol/L: 13.9998 
 
 Surface and Volume Properties
  Accessible surface: 488.148  Positive charged surface: 277.059  Negative charged surface: 211.089  Volume: 250.75
  Hydrophobic surface: 306.857  Hydrophilic surface: 181.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.