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CHEMDIV-ZINC04157328

 MMsINC code: MMs00929993
Type: Neutral
Formula: C15H16ClNO3
SMILES:   Clc1ccc(NC(=O)C2C3CC(CC3)C2C(O)=O)cc1
InChI:   InChI=1/C15H16ClNO3/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h3-6,8-9,12-13H,1-2,7H2,(H,17,18)(H,19,20)/t8-,9+,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.75 g/mol  logS: -3.82606  SlogP: 3.0254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153371  Sterimol/B1: 2.55524  Sterimol/B2: 3.7404  Sterimol/B3: 4.51025
  Sterimol/B4: 5.29814  Sterimol/L: 14.392 
 
 Surface and Volume Properties
  Accessible surface: 482.862  Positive charged surface: 279.536  Negative charged surface: 203.326  Volume: 258.625
  Hydrophobic surface: 396.307  Hydrophilic surface: 86.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00929994
CHEMDIV-ZINC04157328