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PUBCHEM-ZINC06079692

 MMsINC code: MMs03532263
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1cccc1C(N1CCCC1C(O)=O)c1ccncc1C
InChI:   InChI=1/C16H18N2O3/c1-11-10-17-7-6-12(11)15(14-5-3-9-21-14)18-8-2-4-13(18)16(19)20/h3,5-7,9-10,13,15H,2,4,8H2,1H3,(H,19,20)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.22635  SlogP: 2.71692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273171  Sterimol/B1: 2.13202  Sterimol/B2: 5.59058  Sterimol/B3: 5.63008
  Sterimol/B4: 5.86349  Sterimol/L: 11.6319 
 
 Surface and Volume Properties
  Accessible surface: 484.175  Positive charged surface: 335.276  Negative charged surface: 148.899  Volume: 274.375
  Hydrophobic surface: 399.315  Hydrophilic surface: 84.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.