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ENAMINE-ZINC03195797

 MMsINC code: MMs01302859
Type: Tautomer
Formula: C15H19NO3
SMILES:   OC(=O)c1ccccc1C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C15H19NO3/c1-10-6-5-7-11(2)16(10)14(17)12-8-3-4-9-13(12)15(18)19/h3-4,8-11H,5-7H2,1-2H3,(H,18,19)/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.321 g/mol  logS: -2.80299  SlogP: 2.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23017  Sterimol/B1: 2.32908  Sterimol/B2: 2.64844  Sterimol/B3: 4.92336
  Sterimol/B4: 5.90514  Sterimol/L: 11.9459 
 
 Surface and Volume Properties
  Accessible surface: 450.4  Positive charged surface: 306.655  Negative charged surface: 143.745  Volume: 250.75
  Hydrophobic surface: 334.548  Hydrophilic surface: 115.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01302858
ENAMINE-ZINC03195797