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CHEMBRIDGE-ZINC00026547

 MMsINC code: MMs00583231
Type: Neutral
Formula: C16H20N2O3
SMILES:   O1CCCC1C(=O)NCCc1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C16H20N2O3/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-7-17-16(19)15-3-2-8-21-15/h4-5,9-10,15,18H,2-3,6-8H2,1H3,(H,17,19)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.62778  SlogP: 2.01417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315526  Sterimol/B1: 2.54769  Sterimol/B2: 3.07843  Sterimol/B3: 3.57537
  Sterimol/B4: 7.99606  Sterimol/L: 16.6581 
 
 Surface and Volume Properties
  Accessible surface: 564.466  Positive charged surface: 409.988  Negative charged surface: 148.919  Volume: 282.125
  Hydrophobic surface: 444.054  Hydrophilic surface: 120.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.