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CHEMSTAR-ZINC00236914

 MMsINC code: MMs01073927
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)CCC(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.82057  SlogP: 1.79832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234529  Sterimol/B1: 2.38386  Sterimol/B2: 2.57487  Sterimol/B3: 3.14271
  Sterimol/B4: 5.58065  Sterimol/L: 15.2049 
 
 Surface and Volume Properties
  Accessible surface: 429.985  Positive charged surface: 268.757  Negative charged surface: 161.228  Volume: 200
  Hydrophobic surface: 288.559  Hydrophilic surface: 141.426
 
 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


MMs01073928
CHEMSTAR-ZINC00236914