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CHEMDIV-ZINC04143541

 MMsINC code: MMs00929180
Type: Ionized
Formula: C18H15BrNO4-
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCCCCC(=O)[O-])C(=O)c3ccc2
InChI:   InChI=1/C18H16BrNO4/c19-14-9-8-13-16-11(14)5-4-6-12(16)17(23)20(18(13)24)10-3-1-2-7-15(21)22/h4-6,8-9H,1-3,7,10H2,(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=43.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.225 g/mol  logS: -5.64652  SlogP: 2.5086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521911  Sterimol/B1: 2.43155  Sterimol/B2: 3.87959  Sterimol/B3: 3.89892
  Sterimol/B4: 7.3481  Sterimol/L: 18.9072 
 
 Surface and Volume Properties
  Accessible surface: 579.593  Positive charged surface: 277.556  Negative charged surface: 290.966  Volume: 316.875
  Hydrophobic surface: 420.301  Hydrophilic surface: 159.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00929179
CHEMDIV-ZINC04143541