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PUBCHEM-ZINC02914443

 MMsINC code: MMs02958589
Type: Neutral
Formula: C17H16BrNO5
SMILES:   Brc1oc(cc1)C(=O)N\C(=C/c1ccc(OC(C)C)cc1)\C(O)=O
InChI:   InChI=1/C17H16BrNO5/c1-10(2)23-12-5-3-11(4-6-12)9-13(17(21)22)19-16(20)14-7-8-15(18)24-14/h3-10H,1-2H3,(H,19,20)(H,21,22)/b13-9-

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Potential Energy
Epot(MMFF94)=108.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.221 g/mol  logS: -5.72414  SlogP: 3.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056036  Sterimol/B1: 2.52928  Sterimol/B2: 5.21648  Sterimol/B3: 5.98689
  Sterimol/B4: 7.12163  Sterimol/L: 14.471 
 
 Surface and Volume Properties
  Accessible surface: 606.208  Positive charged surface: 295.07  Negative charged surface: 311.138  Volume: 322.125
  Hydrophobic surface: 430.419  Hydrophilic surface: 175.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02958590
PUBCHEM-ZINC02914443