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PUBCHEM-ZINC06079931

 MMsINC code: MMs03532525
Type: Neutral
Formula: C15H16N2O3
SMILES:   o1cccc1C(N1CCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C15H16N2O3/c18-15(19)12-5-2-8-17(12)14(13-6-3-9-20-13)11-4-1-7-16-10-11/h1,3-4,6-7,9-10,12,14H,2,5,8H2,(H,18,19)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.06588  SlogP: 2.4085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194848  Sterimol/B1: 2.89881  Sterimol/B2: 4.23754  Sterimol/B3: 5.45619
  Sterimol/B4: 6.17938  Sterimol/L: 12.5011 
 
 Surface and Volume Properties
  Accessible surface: 471.44  Positive charged surface: 316.392  Negative charged surface: 155.048  Volume: 258.375
  Hydrophobic surface: 387.754  Hydrophilic surface: 83.686
 
 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.