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CHEMBRIDGE-ZINC04824003

MMsINC code: MMs00793756

Type: Neutral
Formula: C16H23NO4
SMILES:   O(CC)c1ccc(NC(=O)CCC(C(C)C)C(O)=O)cc1
InChI:   InChI=1/C16H23NO4/c1-4-21-13-7-5-12(6-8-13)17-15(18)10-9-14(11(2)3)16(19)20/h5-8,11,14H,4,9-10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.15822  SlogP: 3.1608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195852  Sterimol/B1: 2.57033  Sterimol/B2: 3.51693  Sterimol/B3: 3.7287
  Sterimol/B4: 4.99218  Sterimol/L: 19.2836 
 
 Surface and Volume Properties
  Accessible surface: 572.088  Positive charged surface: 392.528  Negative charged surface: 179.56  Volume: 293.25
  Hydrophobic surface: 387.029  Hydrophilic surface: 185.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00793757
CHEMBRIDGE-ZINC04824003