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PUBCHEM-ZINC00843664

 MMsINC code: MMs02739389
Type: Ionized
Formula: C21H20NO4-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)[O-])C(=O)CC1Cc1ccc(cc1)C
InChI:   InChI=1/C21H21NO4/c1-14-7-9-16(10-8-14)11-17-13-19(23)22(20(17)24)18(21(25)26)12-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,25,26)/p-1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -4.22062  SlogP: 1.27376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179811  Sterimol/B1: 3.02464  Sterimol/B2: 4.92535  Sterimol/B3: 5.61388
  Sterimol/B4: 5.79106  Sterimol/L: 15.0508 
 
 Surface and Volume Properties
  Accessible surface: 566.896  Positive charged surface: 317.464  Negative charged surface: 249.432  Volume: 340.25
  Hydrophobic surface: 438.252  Hydrophilic surface: 128.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02739388
PUBCHEM-ZINC00843664