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ASINEX-ZINC04867021

 MMsINC code: MMs00390191
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CC(O)(CCC)c1ccc(OCC)cc1
InChI:   InChI=1/C17H27NO3/c1-3-9-17(19,14-18-10-12-20-13-11-18)15-5-7-16(8-6-15)21-4-2/h5-8,19H,3-4,9-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.76706  SlogP: 2.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977245  Sterimol/B1: 2.45514  Sterimol/B2: 2.49948  Sterimol/B3: 4.9485
  Sterimol/B4: 8.22456  Sterimol/L: 16.224 
 
 Surface and Volume Properties
  Accessible surface: 564.739  Positive charged surface: 445.77  Negative charged surface: 118.97  Volume: 305.125
  Hydrophobic surface: 476.386  Hydrophilic surface: 88.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00390192
ASINEX-ZINC04867021