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ASINEX-ZINC04716298

 MMsINC code: MMs00364567
Type: Neutral
Formula: C21H35NO3
SMILES:   O1CCN(CC1)CCC(O)(CCC)c1ccc(OCCCCC)cc1
InChI:   InChI=1/C21H35NO3/c1-3-5-6-16-25-20-9-7-19(8-10-20)21(23,11-4-2)12-13-22-14-17-24-18-15-22/h7-10,23H,3-6,11-18H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.515 g/mol  logS: -4.20104  SlogP: 4.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538687  Sterimol/B1: 3.48197  Sterimol/B2: 3.58177  Sterimol/B3: 4.63509
  Sterimol/B4: 8.77388  Sterimol/L: 20.3919 
 
 Surface and Volume Properties
  Accessible surface: 691.365  Positive charged surface: 549.836  Negative charged surface: 141.529  Volume: 376.875
  Hydrophobic surface: 594.471  Hydrophilic surface: 96.894
 
 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


MMs00364568
ASINEX-ZINC04716298