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PUBCHEM-ZINC06932189

 MMsINC code: MMs03905937
Type: Ionized
Formula: C12H12NO4-
SMILES:   OC1CC=Cc2c1nc(cc2C(O)C)C(=O)[O-]
InChI:   InChI=1/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/p-1/t6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -1.04182  SlogP: 0.1397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11121  Sterimol/B1: 2.06895  Sterimol/B2: 2.84299  Sterimol/B3: 4.14231
  Sterimol/B4: 8.05008  Sterimol/L: 10.6642 
 
 Surface and Volume Properties
  Accessible surface: 427.291  Positive charged surface: 247.716  Negative charged surface: 179.576  Volume: 210.125
  Hydrophobic surface: 209.372  Hydrophilic surface: 217.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03905936
PUBCHEM-ZINC06932189