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ASINEX-ZINC02026807

 MMsINC code: MMs00260850
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C)c1ccc(cc1)C(=O)NCCCC(O)=O
InChI:   InChI=1/C12H15NO4/c1-17-10-6-4-9(5-7-10)12(16)13-8-2-3-11(14)15/h4-7H,2-3,8H2,1H3,(H,13,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -1.66092  SlogP: 1.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119011  Sterimol/B1: 2.29867  Sterimol/B2: 2.37461  Sterimol/B3: 2.37707
  Sterimol/B4: 6.10185  Sterimol/L: 16.9969 
 
 Surface and Volume Properties
  Accessible surface: 481.009  Positive charged surface: 325.458  Negative charged surface: 155.551  Volume: 227.25
  Hydrophobic surface: 328.946  Hydrophilic surface: 152.063
 
 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


MMs00260851
ASINEX-ZINC02026807