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CHEMDIV-ZINC02923962

 MMsINC code: MMs00891975
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CCCC)c1cc(ccc1)CNCCCOCC
InChI:   InChI=1/C16H27NO2/c1-3-5-12-19-16-9-6-8-15(13-16)14-17-10-7-11-18-4-2/h6,8-9,13,17H,3-5,7,10-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -2.89158  SlogP: 3.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290719  Sterimol/B1: 2.43715  Sterimol/B2: 3.4169  Sterimol/B3: 3.51549
  Sterimol/B4: 7.24892  Sterimol/L: 21.4491 
 
 Surface and Volume Properties
  Accessible surface: 612.578  Positive charged surface: 472.845  Negative charged surface: 139.734  Volume: 295
  Hydrophobic surface: 532.268  Hydrophilic surface: 80.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00891976
CHEMDIV-ZINC02923962