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CHEMDIV-ZINC04103837

 MMsINC code: MMs00926613
Type: Neutral
Formula: C14H15NO3
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.278 g/mol  logS: -3.08448  SlogP: 2.51691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205404  Sterimol/B1: 2.53665  Sterimol/B2: 3.44878  Sterimol/B3: 4.12171
  Sterimol/B4: 5.37374  Sterimol/L: 16.6497 
 
 Surface and Volume Properties
  Accessible surface: 511.674  Positive charged surface: 314.867  Negative charged surface: 196.808  Volume: 241.25
  Hydrophobic surface: 350.498  Hydrophilic surface: 161.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00926614
CHEMDIV-ZINC04103837