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PUBCHEM-ZINC06193329

 MMsINC code: MMs03593569
Type: Neutral
Formula: C16H10ClNO5
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\C(NOC\1=O)=C
InChI:   InChI=1/C16H10ClNO5/c1-8-11(16(21)23-18-8)7-10-3-5-14(22-10)9-2-4-13(17)12(6-9)15(19)20/h2-7,18H,1H2,(H,19,20)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.711 g/mol  logS: -5.54037  SlogP: 3.2567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491566  Sterimol/B1: 2.097  Sterimol/B2: 4.33306  Sterimol/B3: 4.42877
  Sterimol/B4: 6.10686  Sterimol/L: 15.5097 
 
 Surface and Volume Properties
  Accessible surface: 518.916  Positive charged surface: 246.645  Negative charged surface: 272.271  Volume: 278
  Hydrophobic surface: 314.291  Hydrophilic surface: 204.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03593570
PUBCHEM-ZINC06193329