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CHEMSTAR-ZINC02575848

MMsINC code: MMs01081660

Type: Neutral
Formula: C19H15ClO5
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C=C1C(OC2(OC1=O)CCCC2)=O
InChI:   InChI=1/C19H15ClO5/c20-13-5-3-12(4-6-13)16-8-7-14(23-16)11-15-17(21)24-19(25-18(15)22)9-1-2-10-19/h3-8,11H,1-2,9-10H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.777 g/mol  logS: -6.73195  SlogP: 4.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375519  Sterimol/B1: 3.38907  Sterimol/B2: 3.43576  Sterimol/B3: 4.55024
  Sterimol/B4: 7.19212  Sterimol/L: 15.8377 
 
 Surface and Volume Properties
  Accessible surface: 572.795  Positive charged surface: 285.6  Negative charged surface: 287.195  Volume: 314.75
  Hydrophobic surface: 491.681  Hydrophilic surface: 81.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.