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ENAMINE-ZINC03512291

 MMsINC code: MMs01483755
Type: Neutral
Formula: C17H16ClNO5
SMILES:   Clc1ccc(cc1)C(OCC(=O)Nc1cc(OC)ccc1OC)=O
InChI:   InChI=1/C17H16ClNO5/c1-22-13-7-8-15(23-2)14(9-13)19-16(20)10-24-17(21)11-3-5-12(18)6-4-11/h3-9H,10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.77 g/mol  logS: -4.59809  SlogP: 3.1527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147689  Sterimol/B1: 2.55128  Sterimol/B2: 2.70219  Sterimol/B3: 3.25744
  Sterimol/B4: 9.29592  Sterimol/L: 17.7363 
 
 Surface and Volume Properties
  Accessible surface: 609.783  Positive charged surface: 378.9  Negative charged surface: 230.883  Volume: 310.75
  Hydrophobic surface: 513.089  Hydrophilic surface: 96.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.