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NIH-ZINC04784877

 MMsINC code: MMs02536105
Type: Neutral
Formula: C12H15Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NCCOC)C
InChI:   InChI=1/C12H15Cl2NO3/c1-8(12(16)15-5-6-17-2)18-11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.162 g/mol  logS: -3.54626  SlogP: 2.5233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654198  Sterimol/B1: 1.98992  Sterimol/B2: 4.34417  Sterimol/B3: 4.66697
  Sterimol/B4: 4.87214  Sterimol/L: 16.5512 
 
 Surface and Volume Properties
  Accessible surface: 528.399  Positive charged surface: 302.513  Negative charged surface: 225.886  Volume: 257
  Hydrophobic surface: 458.159  Hydrophilic surface: 70.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.