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CHEMBLOCK-ZINC00098523

 MMsINC code: MMs00497347
Type: Neutral
Formula: C12H14ClNO3
SMILES:   Clc1cc(C(O)=O)c(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C12H14ClNO3/c1-12(2,3)11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.701 g/mol  logS: -2.90333  SlogP: 3.0228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826904  Sterimol/B1: 2.71662  Sterimol/B2: 3.57357  Sterimol/B3: 4.06349
  Sterimol/B4: 6.27165  Sterimol/L: 13.4848 
 
 Surface and Volume Properties
  Accessible surface: 454.436  Positive charged surface: 240.969  Negative charged surface: 213.468  Volume: 231.875
  Hydrophobic surface: 302.666  Hydrophilic surface: 151.77
 
 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


MMs00497348
CHEMBLOCK-ZINC00098523