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CHEMBRIDGE-ZINC02833205

 MMsINC code: MMs00722296
Type: Ionized
Formula: C14H14NO3-
SMILES:   O=C/1CCCC\C\1=C/Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C14H15NO3/c16-13-4-2-1-3-11(13)9-15-12-7-5-10(6-8-12)14(17)18/h5-9,15H,1-4H2,(H,17,18)/p-1/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.27 g/mol  logS: -2.65437  SlogP: 1.489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216927  Sterimol/B1: 2.64894  Sterimol/B2: 2.88437  Sterimol/B3: 3.05527
  Sterimol/B4: 5.35539  Sterimol/L: 15.8371 
 
 Surface and Volume Properties
  Accessible surface: 473.493  Positive charged surface: 258.866  Negative charged surface: 214.627  Volume: 235.625
  Hydrophobic surface: 334.686  Hydrophilic surface: 138.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00722293
CHEMBRIDGE-ZINC02833205