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IBS-ZINC05243580

MMsINC code: MMs01933353

Type: Ionized
Formula: C18H12ClO5-
SMILES:   Clc1ccccc1\C=C/1\Oc2c(ccc(OC(C(=O)[O-])C)c2)C\1=O
InChI:   InChI=1/C18H13ClO5/c1-10(18(21)22)23-12-6-7-13-15(9-12)24-16(17(13)20)8-11-4-2-3-5-14(11)19/h2-10H,1H3,(H,21,22)/p-1/b16-8-/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.742 g/mol  logS: -5.91666  SlogP: 2.4734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399167  Sterimol/B1: 2.64888  Sterimol/B2: 4.54658  Sterimol/B3: 4.66771
  Sterimol/B4: 5.41175  Sterimol/L: 16.6136 
 
 Surface and Volume Properties
  Accessible surface: 569.815  Positive charged surface: 264.009  Negative charged surface: 305.806  Volume: 299.125
  Hydrophobic surface: 415.382  Hydrophilic surface: 154.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01933352
IBS-ZINC05243580