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CHEMBRIDGE-ZINC04989402

 MMsINC code: MMs00821598
Type: Neutral
Formula: C16H25NO
SMILES:   O(C)c1ccc(cc1)CCNC1CCCCCC1
InChI:   InChI=1/C16H25NO/c1-18-16-10-8-14(9-11-16)12-13-17-15-6-4-2-3-5-7-15/h8-11,15,17H,2-7,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.22359  SlogP: 3.55007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069326  Sterimol/B1: 2.83686  Sterimol/B2: 3.28512  Sterimol/B3: 3.80135
  Sterimol/B4: 5.445  Sterimol/L: 16.7521 
 
 Surface and Volume Properties
  Accessible surface: 525.961  Positive charged surface: 401.375  Negative charged surface: 124.586  Volume: 273.875
  Hydrophobic surface: 499.73  Hydrophilic surface: 26.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00821599
CHEMBRIDGE-ZINC04989402