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ASINEX-ZINC04867016

 MMsINC code: MMs00390183
Type: Neutral
Formula: C21H33NO3
SMILES:   O1CCN(CC1)CCC(O)(C1CCCCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C21H33NO3/c1-2-25-20-10-8-19(9-11-20)21(23,18-6-4-3-5-7-18)12-13-22-14-16-24-17-15-22/h8-11,18,23H,2-7,12-17H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -4.099  SlogP: 3.887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151374  Sterimol/B1: 2.44317  Sterimol/B2: 3.84215  Sterimol/B3: 4.45083
  Sterimol/B4: 11.5256  Sterimol/L: 15.2066 
 
 Surface and Volume Properties
  Accessible surface: 633.487  Positive charged surface: 504.507  Negative charged surface: 128.98  Volume: 365.625
  Hydrophobic surface: 566.674  Hydrophilic surface: 66.813
 
 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


MMs00390184
ASINEX-ZINC04867016