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PUBCHEM-ZINC03645271

 MMsINC code: MMs03032630
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C(CO)c1cc(ccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C17H23NO3/c1-18-14-5-6-15(18)9-13(8-14)11-3-2-4-12(7-11)16(10-19)17(20)21/h2-4,7,13-16,19H,5-6,8-10H2,1H3,(H,20,21)/t13-,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=321.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.00001  SlogP: 2.1873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184992  Sterimol/B1: 2.38132  Sterimol/B2: 3.20056  Sterimol/B3: 4.77387
  Sterimol/B4: 6.11101  Sterimol/L: 13.6659 
 
 Surface and Volume Properties
  Accessible surface: 487.193  Positive charged surface: 371.311  Negative charged surface: 115.882  Volume: 277.625
  Hydrophobic surface: 356.359  Hydrophilic surface: 130.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.