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PUBCHEM-ZINC06072364

 MMsINC code: MMs03525195
Type: Neutral
Formula: C12H12N2O4
SMILES:   O=C1N(CCC(O)=O)C(=O)N(c2c1cccc2)C
InChI:   InChI=1/C12H12N2O4/c1-13-9-5-3-2-4-8(9)11(17)14(12(13)18)7-6-10(15)16/h2-5H,6-7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -1.60368  SlogP: 1.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503912  Sterimol/B1: 2.14172  Sterimol/B2: 2.92744  Sterimol/B3: 2.99948
  Sterimol/B4: 7.33114  Sterimol/L: 14.2075 
 
 Surface and Volume Properties
  Accessible surface: 438.412  Positive charged surface: 274.849  Negative charged surface: 163.564  Volume: 218.25
  Hydrophobic surface: 279.947  Hydrophilic surface: 158.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03525196
PUBCHEM-ZINC06072364