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IFLAB-ZINC02694332

 MMsINC code: MMs01994600
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CC(O)CNC(CC)C)c1ccccc1C(C)C
InChI:   InChI=1/C16H27NO2/c1-5-13(4)17-10-14(18)11-19-16-9-7-6-8-15(16)12(2)3/h6-9,12-14,17-18H,5,10-11H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -3.04676  SlogP: 2.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730474  Sterimol/B1: 2.18675  Sterimol/B2: 3.51293  Sterimol/B3: 5.38244
  Sterimol/B4: 6.46627  Sterimol/L: 15.6694 
 
 Surface and Volume Properties
  Accessible surface: 572.075  Positive charged surface: 404.26  Negative charged surface: 167.816  Volume: 294.125
  Hydrophobic surface: 445.746  Hydrophilic surface: 126.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01994601
IFLAB-ZINC02694332