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PUBCHEM-ZINC06932189

 MMsINC code: MMs03905936
Type: Neutral
Formula: C12H13NO4
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)/t6-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -0.78137  SlogP: 1.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110198  Sterimol/B1: 2.17011  Sterimol/B2: 2.36068  Sterimol/B3: 4.05044
  Sterimol/B4: 8.79927  Sterimol/L: 10.6169 
 
 Surface and Volume Properties
  Accessible surface: 436.24  Positive charged surface: 285.003  Negative charged surface: 151.237  Volume: 211.875
  Hydrophobic surface: 190.213  Hydrophilic surface: 246.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03905937
PUBCHEM-ZINC06932189