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ASINEX-ZINC04992664

 MMsINC code: MMs00424800
Type: Neutral
Formula: C12H19NO2
SMILES:   O(CC)c1ccc(cc1)C(NCCO)C
InChI:   InChI=1/C12H19NO2/c1-3-15-12-6-4-11(5-7-12)10(2)13-8-9-14/h4-7,10,13-14H,3,8-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.62764  SlogP: 1.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689493  Sterimol/B1: 2.90877  Sterimol/B2: 3.44237  Sterimol/B3: 3.79335
  Sterimol/B4: 4.94454  Sterimol/L: 14.8162 
 
 Surface and Volume Properties
  Accessible surface: 470.931  Positive charged surface: 347.116  Negative charged surface: 123.815  Volume: 224.625
  Hydrophobic surface: 359.947  Hydrophilic surface: 110.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00424801
ASINEX-ZINC04992664