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CHEMBRIDGE-ZINC04820658

 MMsINC code: MMs00792828
Type: Neutral
Formula: C19H14ClNO5
SMILES:   Clc1ccccc1-c1noc(C)c1C(OCc1cc2OCOc2cc1)=O
InChI:   InChI=1/C19H14ClNO5/c1-11-17(18(21-26-11)13-4-2-3-5-14(13)20)19(22)23-9-12-6-7-15-16(8-12)25-10-24-15/h2-8H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.776 g/mol  logS: -5.57882  SlogP: 4.65552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118232  Sterimol/B1: 2.14872  Sterimol/B2: 4.33496  Sterimol/B3: 4.49288
  Sterimol/B4: 10.3219  Sterimol/L: 14.0751 
 
 Surface and Volume Properties
  Accessible surface: 608.013  Positive charged surface: 310.583  Negative charged surface: 297.43  Volume: 323.5
  Hydrophobic surface: 504.475  Hydrophilic surface: 103.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.