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CHEMBRIDGE-ZINC04866903

 MMsINC code: MMs00805557
Type: Neutral
Formula: C14H13BrClNO4
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)ccc1OCCOC
InChI:   InChI=1/C14H13BrClNO4/c1-19-6-7-20-11-3-2-9(16)8-10(11)17-14(18)12-4-5-13(15)21-12/h2-5,8H,6-7H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.618 g/mol  logS: -5.4354  SlogP: 3.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403455  Sterimol/B1: 2.40189  Sterimol/B2: 2.80812  Sterimol/B3: 4.29405
  Sterimol/B4: 11.1455  Sterimol/L: 13.6258 
 
 Surface and Volume Properties
  Accessible surface: 592.989  Positive charged surface: 307.825  Negative charged surface: 285.164  Volume: 290.75
  Hydrophobic surface: 535.859  Hydrophilic surface: 57.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.