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CHEMDIV-ZINC00249023

 MMsINC code: MMs00846147
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCCC(=O)Nc1ccccc1C
InChI:   InChI=1/C12H15NO3/c1-9-5-2-3-6-10(9)13-11(14)7-4-8-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.70889  SlogP: 2.18842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213442  Sterimol/B1: 1.969  Sterimol/B2: 2.45476  Sterimol/B3: 3.0083
  Sterimol/B4: 6.82339  Sterimol/L: 15.3914 
 
 Surface and Volume Properties
  Accessible surface: 455.543  Positive charged surface: 287.821  Negative charged surface: 167.722  Volume: 217.875
  Hydrophobic surface: 325.455  Hydrophilic surface: 130.088
 
 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


MMs00846148
CHEMDIV-ZINC00249023