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PUBCHEM-ZINC05636737

 MMsINC code: MMs03331436
Type: Neutral
Formula: C17H23NO3
SMILES:   Oc1ccccc1C(OCC1C2N(CCC1)CCCC2)=O
InChI:   InChI=1/C17H23NO3/c19-16-9-2-1-7-14(16)17(20)21-12-13-6-5-11-18-10-4-3-8-15(13)18/h1-2,7,9,13,15,19H,3-6,8,10-12H2/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.68541  SlogP: 2.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905579  Sterimol/B1: 2.82657  Sterimol/B2: 3.75271  Sterimol/B3: 4.59432
  Sterimol/B4: 5.21193  Sterimol/L: 15.7865 
 
 Surface and Volume Properties
  Accessible surface: 531.742  Positive charged surface: 383.941  Negative charged surface: 147.801  Volume: 288.375
  Hydrophobic surface: 460.056  Hydrophilic surface: 71.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03331437
PUBCHEM-ZINC05636737