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PUBCHEM-ZINC03763958

 MMsINC code: MMs03074236
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1cccc1C(N1CC(CCC1)C(O)=O)c1ncccc1
InChI:   InChI=1/C16H18N2O3/c19-16(20)12-5-3-9-18(11-12)15(14-7-4-10-21-14)13-6-1-2-8-17-13/h1-2,4,6-8,10,12,15H,3,5,9,11H2,(H,19,20)/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -1.97528  SlogP: 2.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13249  Sterimol/B1: 2.72137  Sterimol/B2: 3.88412  Sterimol/B3: 4.4071
  Sterimol/B4: 7.49337  Sterimol/L: 14.0322 
 
 Surface and Volume Properties
  Accessible surface: 519.926  Positive charged surface: 332.464  Negative charged surface: 187.463  Volume: 274.625
  Hydrophobic surface: 420.079  Hydrophilic surface: 99.847
 
 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.