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ASINEX-ZINC04716299

 MMsINC code: MMs00364569
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4347 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: 0.0522846  Sterimol/B1: 3.44015  Sterimol/B2: 3.54803  Sterimol/B3: 4.55103
  Sterimol/B4: 8.93245  Sterimol/L: 20.424 
 
 Surface and Volume Properties
  Accessible surface: 696.143  Positive charged surface: 553.733  Negative charged surface: 142.41  Volume: 376.625
  Hydrophobic surface: 600.14  Hydrophilic surface: 96.003
 
 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


MMs00364570
ASINEX-ZINC04716299