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PUBCHEM-ZINC02694563

 MMsINC code: MMs02911010
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CC(O)COC(CC)c1ccccc1
InChI:   InChI=1/C16H25NO3/c1-2-16(14-6-4-3-5-7-14)20-13-15(18)12-17-8-10-19-11-9-17/h3-7,15-16,18H,2,8-13H2,1H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.01689  SlogP: 1.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721899  Sterimol/B1: 2.30594  Sterimol/B2: 2.72552  Sterimol/B3: 4.01638
  Sterimol/B4: 8.17697  Sterimol/L: 15.6826 
 
 Surface and Volume Properties
  Accessible surface: 559.375  Positive charged surface: 421.674  Negative charged surface: 137.702  Volume: 291.375
  Hydrophobic surface: 486.863  Hydrophilic surface: 72.512
 
 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


MMs02911011
PUBCHEM-ZINC02694563