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ASINEX-ZINC01328816

 MMsINC code: MMs00236398
Type: Neutral
Formula: C12H13NO4
SMILES:   O1c2c(N(CC(O)=O)C(=O)C1C)cc(cc2)C
InChI:   InChI=1/C12H13NO4/c1-7-3-4-10-9(5-7)13(6-11(14)15)12(16)8(2)17-10/h3-5,8H,6H2,1-2H3,(H,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.47717  SlogP: 1.19352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100487  Sterimol/B1: 2.60653  Sterimol/B2: 3.67564  Sterimol/B3: 4.6427
  Sterimol/B4: 6.05514  Sterimol/L: 12.0259 
 
 Surface and Volume Properties
  Accessible surface: 434.246  Positive charged surface: 266.727  Negative charged surface: 167.519  Volume: 216.25
  Hydrophobic surface: 279.954  Hydrophilic surface: 154.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00236399
ASINEX-ZINC01328816