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ASINEX-ZINC00194277

 MMsINC code: MMs00089460
Type: Neutral
Formula: C14H15NO4
SMILES:   Oc1cc(NC(=O)C2CC=CCC2C(O)=O)ccc1
InChI:   InChI=1/C14H15NO4/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12,16H,6-7H2,(H,15,17)(H,18,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.277 g/mol  logS: -1.15232  SlogP: 1.9977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19939  Sterimol/B1: 2.5221  Sterimol/B2: 4.01923  Sterimol/B3: 5.22691
  Sterimol/B4: 5.72107  Sterimol/L: 12.3069 
 
 Surface and Volume Properties
  Accessible surface: 467.058  Positive charged surface: 298.265  Negative charged surface: 168.793  Volume: 240
  Hydrophobic surface: 290.348  Hydrophilic surface: 176.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00089461
ASINEX-ZINC00194277