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NIH-ZINC00289959

 MMsINC code: MMs02521140
Type: Neutral
Formula: C13H13NO3
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)CCC(=O)C
InChI:   InChI=1/C13H13NO3/c1-8(15)5-6-9-7-14-12-10(9)3-2-4-11(12)13(16)17/h2-4,7,14H,5-6H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -1.89984  SlogP: 2.38767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585935  Sterimol/B1: 2.42478  Sterimol/B2: 4.13223  Sterimol/B3: 4.38332
  Sterimol/B4: 4.86517  Sterimol/L: 15.018 
 
 Surface and Volume Properties
  Accessible surface: 447.654  Positive charged surface: 268.124  Negative charged surface: 175.29  Volume: 219.375
  Hydrophobic surface: 282.05  Hydrophilic surface: 165.604
 
 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


MMs02521141
NIH-ZINC00289959