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CHEMBRIDGE-ZINC04702087

MMsINC code: MMs00778371

Type: Neutral
Formula: C17H16Cl2O4
SMILES:   Clc1c(OCCCOc2ccc(cc2OC)C=O)cccc1Cl
InChI:   InChI=1/C17H16Cl2O4/c1-21-16-10-12(11-20)6-7-14(16)22-8-3-9-23-15-5-2-4-13(18)17(15)19/h2,4-7,10-11H,3,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.217 g/mol  logS: -5.00682  SlogP: 4.6624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.007287  Sterimol/B1: 2.37689  Sterimol/B2: 2.37858  Sterimol/B3: 2.56721
  Sterimol/B4: 7.80871  Sterimol/L: 19.1571 
 
 Surface and Volume Properties
  Accessible surface: 623.541  Positive charged surface: 356.388  Negative charged surface: 267.153  Volume: 313.875
  Hydrophobic surface: 546.702  Hydrophilic surface: 76.839
 
 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.