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ASINEX-ZINC00338041

 MMsINC code: MMs00120606
Type: Neutral
Formula: C13H19NO2
SMILES:   O(CC(O)CN1CCCC1)c1ccccc1
InChI:   InChI=1/C13H19NO2/c15-12(10-14-8-4-5-9-14)11-16-13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.68299  SlogP: 1.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450587  Sterimol/B1: 2.82105  Sterimol/B2: 3.43493  Sterimol/B3: 4.05171
  Sterimol/B4: 4.20588  Sterimol/L: 15.7172 
 
 Surface and Volume Properties
  Accessible surface: 480.995  Positive charged surface: 340.391  Negative charged surface: 140.604  Volume: 233.625
  Hydrophobic surface: 429.477  Hydrophilic surface: 51.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00120607
ASINEX-ZINC00338041