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PUBCHEM-ZINC06080233

 MMsINC code: MMs03532889
Type: Neutral
Formula: C19H18N2O3
SMILES:   o1cccc1C(N1CCCC1C(O)=O)c1c2c(ncc1)cccc2
InChI:   InChI=1/C19H18N2O3/c22-19(23)16-7-3-11-21(16)18(17-8-4-12-24-17)14-9-10-20-15-6-2-1-5-13(14)15/h1-2,4-6,8-10,12,16,18H,3,7,11H2,(H,22,23)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.91256  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269438  Sterimol/B1: 2.45129  Sterimol/B2: 5.2172  Sterimol/B3: 6.02265
  Sterimol/B4: 6.65443  Sterimol/L: 13.1634 
 
 Surface and Volume Properties
  Accessible surface: 518.751  Positive charged surface: 329.494  Negative charged surface: 187.317  Volume: 304
  Hydrophobic surface: 439.847  Hydrophilic surface: 78.904
 
 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.