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PUBCHEM-ZINC03157988

 MMsINC code: MMs03002802
Type: Neutral
Formula: C14H18N2O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N\NC(=O)CCCC)C
InChI:   InChI=1/C14H18N2O3/c1-3-4-5-13(17)16-15-10-11-6-8-12(9-7-11)14(18)19-2/h6-10H,3-5H2,1-2H3,(H,16,17)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -3.39155  SlogP: 2.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00780058  Sterimol/B1: 2.37523  Sterimol/B2: 2.37669  Sterimol/B3: 3.06961
  Sterimol/B4: 5.93964  Sterimol/L: 19.663 
 
 Surface and Volume Properties
  Accessible surface: 553.958  Positive charged surface: 391.809  Negative charged surface: 162.149  Volume: 263.875
  Hydrophobic surface: 407.291  Hydrophilic surface: 146.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.