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PUBCHEM-ZINC06571017

 MMsINC code: MMs03803571
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C19H22N2O3/c1-24-15-8-6-7-14(13-15)18(16-9-2-4-11-20-16)21-12-5-3-10-17(21)19(22)23/h2,4,6-9,11,13,17-18H,3,5,10,12H2,1H3,(H,22,23)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.71938  SlogP: 3.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271038  Sterimol/B1: 3.87922  Sterimol/B2: 4.88022  Sterimol/B3: 5.06467
  Sterimol/B4: 6.83664  Sterimol/L: 14.1935 
 
 Surface and Volume Properties
  Accessible surface: 567.193  Positive charged surface: 395.893  Negative charged surface: 171.3  Volume: 319.375
  Hydrophobic surface: 478.481  Hydrophilic surface: 88.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.