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PUBCHEM-ZINC02026460

 MMsINC code: MMs02857789
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)Cc1c2c([nH]c1C(=O)CCCCC)cccc2
InChI:   InChI=1/C16H19NO3/c1-2-3-4-9-14(18)16-12(10-15(19)20)11-7-5-6-8-13(11)17-16/h5-8,17H,2-4,9-10H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.91827  SlogP: 3.55797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307102  Sterimol/B1: 2.91971  Sterimol/B2: 3.24928  Sterimol/B3: 4.4191
  Sterimol/B4: 6.65523  Sterimol/L: 16.9344 
 
 Surface and Volume Properties
  Accessible surface: 537.204  Positive charged surface: 351.081  Negative charged surface: 182.021  Volume: 273.75
  Hydrophobic surface: 386.163  Hydrophilic surface: 151.041
 
 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


MMs02857790
PUBCHEM-ZINC02026460