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PUBCHEM-ZINC00229698

 MMsINC code: MMs02642691
Type: Neutral
Formula: C14H16N2O3
SMILES:   O1CCN(CC1)C(=O)c1[nH]c2c(c1)cc(OC)cc2
InChI:   InChI=1/C14H16N2O3/c1-18-11-2-3-12-10(8-11)9-13(15-12)14(17)16-4-6-19-7-5-16/h2-3,8-9,15H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.2097  SlogP: 1.6489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409074  Sterimol/B1: 2.9711  Sterimol/B2: 3.33575  Sterimol/B3: 3.92356
  Sterimol/B4: 4.53195  Sterimol/L: 16.3364 
 
 Surface and Volume Properties
  Accessible surface: 485.002  Positive charged surface: 349.466  Negative charged surface: 129.662  Volume: 243.875
  Hydrophobic surface: 411.624  Hydrophilic surface: 73.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.