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NCID-ZINC01648587

 MMsINC code: MMs02288722
Type: Neutral
Formula: C12H13Cl2NO5
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C12H13Cl2NO5/c1-6(16)11(12(18)19)15-10(17)5-20-9-3-2-7(13)4-8(9)14/h2-4,6,11,16H,5H2,1H3,(H,15,17)(H,18,19)/t6-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.144 g/mol  logS: -3.19692  SlogP: 1.3224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621005  Sterimol/B1: 2.26433  Sterimol/B2: 2.51234  Sterimol/B3: 4.65894
  Sterimol/B4: 6.20586  Sterimol/L: 15.8896 
 
 Surface and Volume Properties
  Accessible surface: 534.885  Positive charged surface: 254.004  Negative charged surface: 280.881  Volume: 263.375
  Hydrophobic surface: 348.047  Hydrophilic surface: 186.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02288723
NCID-ZINC01648587