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IBS-ZINC00519838

 MMsINC code: MMs01744408
Type: Neutral
Formula: C13H15NO4
SMILES:   O1C2N(CCC1)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C13H15NO4/c1-16-9-5-4-8-10(11(9)17-2)12(15)14-6-3-7-18-13(8)14/h4-5,13H,3,6-7H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -2.02216  SlogP: 1.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058208  Sterimol/B1: 2.99621  Sterimol/B2: 3.01385  Sterimol/B3: 3.38661
  Sterimol/B4: 6.34915  Sterimol/L: 13.9164 
 
 Surface and Volume Properties
  Accessible surface: 458.861  Positive charged surface: 369.576  Negative charged surface: 89.2848  Volume: 231.375
  Hydrophobic surface: 401.694  Hydrophilic surface: 57.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.