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ENAMINE-ZINC03511580

 MMsINC code: MMs01483295
Type: Neutral
Formula: C13H13IN2O4
SMILES:   Ic1cc(ccc1)C(OCC(=O)NC(=O)NCC=C)=O
InChI:   InChI=1/C13H13IN2O4/c1-2-6-15-13(19)16-11(17)8-20-12(18)9-4-3-5-10(14)7-9/h2-5,7H,1,6,8H2,(H2,15,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.161 g/mol  logS: -3.65546  SlogP: 1.4598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920501  Sterimol/B1: 2.22744  Sterimol/B2: 3.28789  Sterimol/B3: 4.25106
  Sterimol/B4: 5.87586  Sterimol/L: 19.0601 
 
 Surface and Volume Properties
  Accessible surface: 574.306  Positive charged surface: 286.001  Negative charged surface: 288.305  Volume: 278
  Hydrophobic surface: 366.668  Hydrophilic surface: 207.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.