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NCID-ZINC05493140

MMsINC code: MMs02466580

Type: Neutral
Formula: C14H9ClO5
SMILES:   Clc1c(c2c(Oc3c(C2=O)c(O)cc(O)c3)cc1O)C
InChI:   InChI=1/C14H9ClO5/c1-5-11-10(4-8(18)13(5)15)20-9-3-6(16)2-7(17)12(9)14(11)19/h2-4,16-18H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.674 g/mol  logS: -3.81555  SlogP: 3.10192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168757  Sterimol/B1: 2.12592  Sterimol/B2: 2.41577  Sterimol/B3: 2.47287
  Sterimol/B4: 6.80542  Sterimol/L: 13.8955 
 
 Surface and Volume Properties
  Accessible surface: 458.59  Positive charged surface: 254.664  Negative charged surface: 203.926  Volume: 235.25
  Hydrophobic surface: 296.402  Hydrophilic surface: 162.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.