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PUBCHEM-ZINC03677473

 MMsINC code: MMs03039471
Type: Neutral
Formula: C12H13Cl2NO3
SMILES:   Clc1cc(Cl)cc(C(N)(C(O)=O)C2CC2)c1OC
InChI:   InChI=1/C12H13Cl2NO3/c1-18-10-8(4-7(13)5-9(10)14)12(15,11(16)17)6-2-3-6/h4-6H,2-3,15H2,1H3,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.146 g/mol  logS: -3.19331  SlogP: 2.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474645  Sterimol/B1: 2.26002  Sterimol/B2: 3.9487  Sterimol/B3: 5.25977
  Sterimol/B4: 7.76932  Sterimol/L: 10.9682 
 
 Surface and Volume Properties
  Accessible surface: 450.033  Positive charged surface: 213.821  Negative charged surface: 236.212  Volume: 244.125
  Hydrophobic surface: 302.717  Hydrophilic surface: 147.316
 
 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


MMs03039472
PUBCHEM-ZINC03677473