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PUBCHEM-ZINC06929736

 MMsINC code: MMs03905085
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7929 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: 0.137164  Sterimol/B1: 2.28695  Sterimol/B2: 2.4953  Sterimol/B3: 4.26559
  Sterimol/B4: 8.86073  Sterimol/L: 10.7833 
 
 Surface and Volume Properties
  Accessible surface: 433.183  Positive charged surface: 277.943  Negative charged surface: 155.24  Volume: 211.875
  Hydrophobic surface: 187.982  Hydrophilic surface: 245.201
 
 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


MMs03905086
PUBCHEM-ZINC06929736