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ENAMINE-ZINC00528895

 MMsINC code: MMs01232642
Type: Tautomer
Formula: C16H15NO3
SMILES:   O(C)c1c2c(c3n(C)c(C)c(c3c1)C(O)=O)cccc2
InChI:   InChI=1/C16H15NO3/c1-9-14(16(18)19)12-8-13(20-3)10-6-4-5-7-11(10)15(12)17(9)2/h4-8H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.77984  SlogP: 3.70592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313983  Sterimol/B1: 2.86246  Sterimol/B2: 2.88024  Sterimol/B3: 4.74056
  Sterimol/B4: 6.28402  Sterimol/L: 12.1846 
 
 Surface and Volume Properties
  Accessible surface: 480.091  Positive charged surface: 299.489  Negative charged surface: 165.039  Volume: 256.5
  Hydrophobic surface: 381.202  Hydrophilic surface: 98.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01232641
ENAMINE-ZINC00528895