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IFLAB-ZINC02694411

 MMsINC code: MMs01994626
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CC(O)COc1ccccc1C(CC)C
InChI:   InChI=1/C17H27NO3/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(19)12-18-8-10-20-11-9-18/h4-7,14-15,19H,3,8-13H2,1-2H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.12822  SlogP: 2.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633272  Sterimol/B1: 2.01709  Sterimol/B2: 2.85013  Sterimol/B3: 4.45345
  Sterimol/B4: 8.95291  Sterimol/L: 15.6392 
 
 Surface and Volume Properties
  Accessible surface: 582.547  Positive charged surface: 442.994  Negative charged surface: 139.553  Volume: 309.375
  Hydrophobic surface: 485.803  Hydrophilic surface: 96.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01994627
IFLAB-ZINC02694411