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PUBCHEM-ZINC02694393

 MMsINC code: MMs02910888
Type: Neutral
Formula: C16H27NO3
SMILES:   O(CC(O)CNC(CC)CO)c1ccccc1C(C)C
InChI:   InChI=1/C16H27NO3/c1-4-13(10-18)17-9-14(19)11-20-16-8-6-5-7-15(16)12(2)3/h5-8,12-14,17-19H,4,9-11H2,1-3H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.51701  SlogP: 1.9102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865085  Sterimol/B1: 2.25068  Sterimol/B2: 3.33467  Sterimol/B3: 6.17368
  Sterimol/B4: 6.64638  Sterimol/L: 15.6086 
 
 Surface and Volume Properties
  Accessible surface: 584.6  Positive charged surface: 423.783  Negative charged surface: 160.816  Volume: 300.5
  Hydrophobic surface: 430.458  Hydrophilic surface: 154.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02910889
PUBCHEM-ZINC02694393