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CHEMDIV-ZINC00242125

 MMsINC code: MMs00845412
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCCC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C12H15NO3/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12(15)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.02234  SlogP: 2.18842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238683  Sterimol/B1: 2.24688  Sterimol/B2: 2.40708  Sterimol/B3: 3.3963
  Sterimol/B4: 5.46025  Sterimol/L: 16.3084 
 
 Surface and Volume Properties
  Accessible surface: 459.264  Positive charged surface: 293.611  Negative charged surface: 165.653  Volume: 217.5
  Hydrophobic surface: 317.411  Hydrophilic surface: 141.853
 
 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


MMs00845413
CHEMDIV-ZINC00242125