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CHEMSTAR-ZINC03161243

 MMsINC code: MMs01085035
Type: Neutral
Formula: C12H15NO4
SMILES:   O(CC(=O)NCC(O)=O)c1c(cccc1C)C
InChI:   InChI=1/C12H15NO4/c1-8-4-3-5-9(2)12(8)17-7-10(14)13-6-11(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.92461  SlogP: 0.88304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514866  Sterimol/B1: 2.24284  Sterimol/B2: 3.12651  Sterimol/B3: 3.83398
  Sterimol/B4: 7.25847  Sterimol/L: 15.5627 
 
 Surface and Volume Properties
  Accessible surface: 472.868  Positive charged surface: 287.626  Negative charged surface: 185.241  Volume: 226.75
  Hydrophobic surface: 311.954  Hydrophilic surface: 160.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01085036
CHEMSTAR-ZINC03161243