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IFLAB-ZINC02694407

 MMsINC code: MMs01994623
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1CC[NH+](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/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -3.10383  SlogP: 0.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699577  Sterimol/B1: 2.00006  Sterimol/B2: 2.46437  Sterimol/B3: 4.87292
  Sterimol/B4: 9.06588  Sterimol/L: 15.5788 
 
 Surface and Volume Properties
  Accessible surface: 583.645  Positive charged surface: 453.816  Negative charged surface: 129.829  Volume: 314.75
  Hydrophobic surface: 490.125  Hydrophilic surface: 93.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01994622
IFLAB-ZINC02694407