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PUBCHEM-ZINC02694562

 MMsINC code: MMs02911008
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3406 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: 0.0703817  Sterimol/B1: 2.3437  Sterimol/B2: 2.79015  Sterimol/B3: 4.04736
  Sterimol/B4: 7.74558  Sterimol/L: 16.0414 
 
 Surface and Volume Properties
  Accessible surface: 557.068  Positive charged surface: 416.266  Negative charged surface: 140.802  Volume: 291.375
  Hydrophobic surface: 486.734  Hydrophilic surface: 70.334
 
 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


MMs02911009
PUBCHEM-ZINC02694562