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PUBCHEM-ZINC05457048

 MMsINC code: MMs03275139
Type: Neutral
Formula: C12H14ClNO3
SMILES:   Clc1cc(\C=N\C(C(C)C)C(O)=O)c(O)cc1
InChI:   InChI=1/C12H14ClNO3/c1-7(2)11(12(16)17)14-6-8-5-9(13)3-4-10(8)15/h3-7,11,15H,1-2H3,(H,16,17)/b14-6+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.701 g/mol  logS: -2.58469  SlogP: 2.5737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13589  Sterimol/B1: 3.3294  Sterimol/B2: 3.40071  Sterimol/B3: 4.01379
  Sterimol/B4: 4.94887  Sterimol/L: 13.6606 
 
 Surface and Volume Properties
  Accessible surface: 467.739  Positive charged surface: 261.431  Negative charged surface: 206.308  Volume: 234.5
  Hydrophobic surface: 310.557  Hydrophilic surface: 157.182
 
 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


MMs03275140
PUBCHEM-ZINC05457048