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IFLAB-ZINC02454840

 MMsINC code: MMs01988855
Type: Neutral
Formula: C12H19NO2
SMILES:   O(C(CC)c1ccccc1)CC(O)CN
InChI:   InChI=1/C12H19NO2/c1-2-12(15-9-11(14)8-13)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9,13H2,1H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.51888  SlogP: 1.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121021  Sterimol/B1: 2.44962  Sterimol/B2: 3.27561  Sterimol/B3: 3.72063
  Sterimol/B4: 6.81392  Sterimol/L: 13.548 
 
 Surface and Volume Properties
  Accessible surface: 458.689  Positive charged surface: 322.912  Negative charged surface: 135.777  Volume: 225.375
  Hydrophobic surface: 338.286  Hydrophilic surface: 120.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01988856
IFLAB-ZINC02454840