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PUBCHEM-ZINC00442405

 MMsINC code: MMs02684088
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C16H19NO3/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20/h3-7,10,13-14H,2,8-9H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.50341  SlogP: 2.85447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134913  Sterimol/B1: 3.75128  Sterimol/B2: 3.93618  Sterimol/B3: 4.22427
  Sterimol/B4: 5.04103  Sterimol/L: 13.9817 
 
 Surface and Volume Properties
  Accessible surface: 513.887  Positive charged surface: 335.06  Negative charged surface: 178.827  Volume: 270.375
  Hydrophobic surface: 363.891  Hydrophilic surface: 149.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02684089
PUBCHEM-ZINC00442405