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ASINEX-ZINC04867019

 MMsINC code: MMs00390187
Type: Neutral
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CC(O)(C)c1ccc(OCC)cc1
InChI:   InChI=1/C15H23NO3/c1-3-19-14-6-4-13(5-7-14)15(2,17)12-16-8-10-18-11-9-16/h4-7,17H,3,8-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.05007  SlogP: 1.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547807  Sterimol/B1: 3.12876  Sterimol/B2: 3.35224  Sterimol/B3: 4.09663
  Sterimol/B4: 5.09797  Sterimol/L: 16.2429 
 
 Surface and Volume Properties
  Accessible surface: 519.275  Positive charged surface: 396.152  Negative charged surface: 123.123  Volume: 275.375
  Hydrophobic surface: 434.572  Hydrophilic surface: 84.703
 
 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


MMs00390188
ASINEX-ZINC04867019