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PUBCHEM-ZINC04534237

 MMsINC code: MMs03130963
Type: Neutral
Formula: C14H13BrClNO7
SMILES:   Brc1ccc2[nH]cc(OC3OC(C(O)=O)C(O)C(O)C3O)c2c1Cl
InChI:   InChI=1/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10+,11+,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.615 g/mol  logS: -3.11027  SlogP: 0.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821989  Sterimol/B1: 2.83743  Sterimol/B2: 3.85532  Sterimol/B3: 4.3171
  Sterimol/B4: 5.71986  Sterimol/L: 14.2838 
 
 Surface and Volume Properties
  Accessible surface: 554.893  Positive charged surface: 266.179  Negative charged surface: 282.627  Volume: 300.875
  Hydrophobic surface: 305.92  Hydrophilic surface: 248.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03130964
PUBCHEM-ZINC04534237