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ENAMINE-ZINC02524428

 MMsINC code: MMs01251591
Type: Tautomer
Formula: C12H13NO3
SMILES:   O=C1N(CCCC1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H13NO3/c14-11-3-1-2-8-13(11)10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.88468  SlogP: 1.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101584  Sterimol/B1: 2.41489  Sterimol/B2: 3.15214  Sterimol/B3: 4.15569
  Sterimol/B4: 4.81247  Sterimol/L: 13.9488 
 
 Surface and Volume Properties
  Accessible surface: 424.589  Positive charged surface: 273.861  Negative charged surface: 150.728  Volume: 206.75
  Hydrophobic surface: 296.296  Hydrophilic surface: 128.293
 
 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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Parent related molecule:


MMs01251590
ENAMINE-ZINC02524428