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PUBCHEM-ZINC06045333

 MMsINC code: MMs03511841
Type: Neutral
Formula: C16H18N2O3
SMILES:   o1cccc1C(N1CC(CCC1)C(O)=O)c1ccncc1
InChI:   InChI=1/C16H18N2O3/c19-16(20)13-3-1-9-18(11-13)15(14-4-2-10-21-14)12-5-7-17-8-6-12/h2,4-8,10,13,15H,1,3,9,11H2,(H,19,20)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -1.82236  SlogP: 2.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165082  Sterimol/B1: 2.49679  Sterimol/B2: 3.66302  Sterimol/B3: 3.81042
  Sterimol/B4: 8.70871  Sterimol/L: 13.7114 
 
 Surface and Volume Properties
  Accessible surface: 510.072  Positive charged surface: 347.67  Negative charged surface: 162.402  Volume: 275.375
  Hydrophobic surface: 400.164  Hydrophilic surface: 109.908
 
 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.