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ACROSORGANICS-ZINC04282182

 MMsINC code: MMs00017818
Type: Ionized
Formula: C14H12BrClNO7-
SMILES:   Brc1cc2c([nH]cc2OC2OC(C(=O)[O-])C(O)C(O)C2O)cc1Cl
InChI:   InChI=1/C14H13BrClNO7/c15-5-1-4-7(2-6(5)16)17-3-8(4)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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2734 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: 0.0382936  Sterimol/B1: 2.74127  Sterimol/B2: 3.51393  Sterimol/B3: 3.74467
  Sterimol/B4: 6.42998  Sterimol/L: 16.2108 
 
 Surface and Volume Properties
  Accessible surface: 560.436  Positive charged surface: 232.539  Negative charged surface: 322.207  Volume: 299.125
  Hydrophobic surface: 319.697  Hydrophilic surface: 240.739
 
 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:


MMs00017817
ACROSORGANICS-ZINC04282182