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PUBCHEM-ZINC04689389

 MMsINC code: MMs03157028
Type: Neutral
Formula: C12H14ClNO4
SMILES:   Clc1ccc(cc1)CCNC(=O)COCC(O)=O
InChI:   InChI=1/C12H14ClNO4/c13-10-3-1-9(2-4-10)5-6-14-11(15)7-18-8-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.7 g/mol  logS: -2.46525  SlogP: 1.09987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491317  Sterimol/B1: 2.43183  Sterimol/B2: 3.0921  Sterimol/B3: 3.95737
  Sterimol/B4: 4.81783  Sterimol/L: 18.8783 
 
 Surface and Volume Properties
  Accessible surface: 518.717  Positive charged surface: 295.343  Negative charged surface: 223.375  Volume: 242.875
  Hydrophobic surface: 354.76  Hydrophilic surface: 163.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03157029
PUBCHEM-ZINC04689389