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CHEMBLOCK-ZINC01431435

 MMsINC code: MMs00523935
Type: Neutral
Formula: C11H12ClNO3
SMILES:   ClCC(=O)NCc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C11H12ClNO3/c1-7-2-3-8(11(15)16)4-9(7)6-13-10(14)5-12/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -2.73961  SlogP: 1.81462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0859562  Sterimol/B1: 2.46057  Sterimol/B2: 2.99339  Sterimol/B3: 3.25088
  Sterimol/B4: 6.91345  Sterimol/L: 14.6828 
 
 Surface and Volume Properties
  Accessible surface: 452.065  Positive charged surface: 237.087  Negative charged surface: 214.978  Volume: 215.5
  Hydrophobic surface: 233.762  Hydrophilic surface: 218.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00523936
CHEMBLOCK-ZINC01431435