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IFLAB-ZINC02451774

 MMsINC code: MMs01988672
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CC(O)CN1CCCCC1C)c1cc(OC)ccc1
InChI:   InChI=1/C16H25NO3/c1-13-6-3-4-9-17(13)11-14(18)12-20-16-8-5-7-15(10-16)19-2/h5,7-8,10,13-14,18H,3-4,6,9,11-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.26235  SlogP: 2.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362809  Sterimol/B1: 2.19749  Sterimol/B2: 2.49639  Sterimol/B3: 3.88455
  Sterimol/B4: 6.47889  Sterimol/L: 18.2012 
 
 Surface and Volume Properties
  Accessible surface: 554.497  Positive charged surface: 422.773  Negative charged surface: 131.724  Volume: 291.125
  Hydrophobic surface: 486.741  Hydrophilic surface: 67.756
 
 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


MMs01988673
IFLAB-ZINC02451774