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ASINEX-ZINC02272024

 MMsINC code: MMs00267035
Type: Neutral
Formula: C16H25NO3
SMILES:   O1CCN(CC1)CC(O)(C)c1ccc(OCCC)cc1
InChI:   InChI=1/C16H25NO3/c1-3-10-20-15-6-4-14(5-7-15)16(2,18)13-17-8-11-19-12-9-17/h4-7,18H,3,8-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.25184  SlogP: 2.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455791  Sterimol/B1: 2.94043  Sterimol/B2: 3.2867  Sterimol/B3: 3.96487
  Sterimol/B4: 5.99683  Sterimol/L: 17.5112 
 
 Surface and Volume Properties
  Accessible surface: 549.251  Positive charged surface: 424.139  Negative charged surface: 125.112  Volume: 291.75
  Hydrophobic surface: 466.462  Hydrophilic surface: 82.789
 
 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


MMs00267036
ASINEX-ZINC02272024