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CHEMDIV-ZINC04103837

MMsINC code: MMs00926614

Type: Ionized
Formula: C14H14NO3-
SMILES:   O=C([O-])c1ccccc1NC(=O)CCCC#CC
InChI:   InChI=1/C14H15NO3/c1-2-3-4-5-10-13(16)15-12-9-7-6-8-11(12)14(17)18/h6-9H,4-5,10H2,1H3,(H,15,16)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.27 g/mol  logS: -3.34493  SlogP: 1.18221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107907  Sterimol/B1: 2.37781  Sterimol/B2: 2.50724  Sterimol/B3: 3.83817
  Sterimol/B4: 5.55843  Sterimol/L: 17.2525 
 
 Surface and Volume Properties
  Accessible surface: 504.154  Positive charged surface: 283.608  Negative charged surface: 220.546  Volume: 242.25
  Hydrophobic surface: 352.271  Hydrophilic surface: 151.883
 
 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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MMs00926613
CHEMDIV-ZINC04103837