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PUBCHEM-ZINC06252212

 MMsINC code: MMs03639588
Type: Ionized
Formula: C19H18NO4-
SMILES:   O(Cc1ccccc1)C(=O)NC(C1CC1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C19H19NO4/c21-18(22)16-11-15(16)17(14-9-5-2-6-10-14)20-19(23)24-12-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2,(H,20,23)(H,21,22)/p-1/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.356 g/mol  logS: -3.81544  SlogP: 2.402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103738  Sterimol/B1: 3.00208  Sterimol/B2: 4.44102  Sterimol/B3: 5.42214
  Sterimol/B4: 6.73967  Sterimol/L: 15.6791 
 
 Surface and Volume Properties
  Accessible surface: 607.016  Positive charged surface: 328.121  Negative charged surface: 278.895  Volume: 314.125
  Hydrophobic surface: 458.223  Hydrophilic surface: 148.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03639587
PUBCHEM-ZINC06252212