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NCID-ZINC01669907

 MMsINC code: MMs02306024
Type: Neutral
Formula: C14H23NO2
SMILES:   O(C)c1ccccc1CC(O)CNCC(C)C
InChI:   InChI=1/C14H23NO2/c1-11(2)9-15-10-13(16)8-12-6-4-5-7-14(12)17-3/h4-7,11,13,15-16H,8-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -1.76544  SlogP: 1.84417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607791  Sterimol/B1: 2.24827  Sterimol/B2: 3.56014  Sterimol/B3: 4.57923
  Sterimol/B4: 6.21909  Sterimol/L: 15.6676 
 
 Surface and Volume Properties
  Accessible surface: 512.415  Positive charged surface: 383.048  Negative charged surface: 129.367  Volume: 260
  Hydrophobic surface: 431.07  Hydrophilic surface: 81.345
 
 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


MMs02306025
NCID-ZINC01669907