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PUBCHEM-ZINC06548337

 MMsINC code: MMs03791451
Type: Ionized
Formula: C13H16NO3-
SMILES:   OC1CCCCC1Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H17NO3/c15-12-8-4-3-7-11(12)14-10-6-2-1-5-9(10)13(16)17/h1-2,5-6,11-12,14-15H,3-4,7-8H2,(H,16,17)/p-1/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.275 g/mol  logS: -2.16457  SlogP: 0.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152639  Sterimol/B1: 3.53627  Sterimol/B2: 3.64484  Sterimol/B3: 4.32403
  Sterimol/B4: 5.62291  Sterimol/L: 12.4727 
 
 Surface and Volume Properties
  Accessible surface: 425.228  Positive charged surface: 259.397  Negative charged surface: 165.831  Volume: 227.875
  Hydrophobic surface: 321.78  Hydrophilic surface: 103.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03791450
PUBCHEM-ZINC06548337