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ASINEX-ZINC04475800

 MMsINC code: MMs00339588
Type: Neutral
Formula: C12H13NO4
SMILES:   O1CC(=O)N(c2cc(ccc12)C)CCC(O)=O
InChI:   InChI=1/C12H13NO4/c1-8-2-3-10-9(6-8)13(5-4-12(15)16)11(14)7-17-10/h2-3,6H,4-5,7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.03188  SlogP: 1.19512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993687  Sterimol/B1: 2.11005  Sterimol/B2: 2.54074  Sterimol/B3: 3.40504
  Sterimol/B4: 8.32847  Sterimol/L: 12.014 
 
 Surface and Volume Properties
  Accessible surface: 436.735  Positive charged surface: 271.597  Negative charged surface: 165.138  Volume: 215
  Hydrophobic surface: 291.568  Hydrophilic surface: 145.167
 
 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


MMs00339589
ASINEX-ZINC04475800