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COMGENEX-ZINC06712679

 MMsINC code: MMs01192023
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CC)c1c2cc(n(c2ccc1)CC)C(O)=O
InChI:   InChI=1/C13H15NO3/c1-3-14-10-6-5-7-12(17-4-2)9(10)8-11(14)13(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.39591  SlogP: 3.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378181  Sterimol/B1: 2.05423  Sterimol/B2: 3.44779  Sterimol/B3: 4.17538
  Sterimol/B4: 6.20219  Sterimol/L: 13.7882 
 
 Surface and Volume Properties
  Accessible surface: 454.262  Positive charged surface: 293.554  Negative charged surface: 155.487  Volume: 228
  Hydrophobic surface: 316.527  Hydrophilic surface: 137.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01192024
COMGENEX-ZINC06712679