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PUBCHEM-ZINC04534235

 MMsINC code: MMs03130960
Type: Ionized
Formula: C14H12BrClNO7-
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)/p-1/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)=94.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.607 g/mol  logS: -3.37072  SlogP: -0.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488246  Sterimol/B1: 3.30372  Sterimol/B2: 3.51296  Sterimol/B3: 3.79879
  Sterimol/B4: 6.15213  Sterimol/L: 14.536 
 
 Surface and Volume Properties
  Accessible surface: 543.288  Positive charged surface: 226.032  Negative charged surface: 311.486  Volume: 299.75
  Hydrophobic surface: 312.451  Hydrophilic surface: 230.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs03130959
PUBCHEM-ZINC04534235