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CHEMBRIDGE-ZINC04989740

 MMsINC code: MMs00822025
Type: Neutral
Formula: C14H23NO
SMILES:   O(CCN(CC)CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H23NO/c1-5-15(6-2)9-10-16-14-8-7-12(3)13(4)11-14/h7-8,11H,5-6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.93541  SlogP: 3.02404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582647  Sterimol/B1: 2.55255  Sterimol/B2: 2.70995  Sterimol/B3: 4.24494
  Sterimol/B4: 5.74558  Sterimol/L: 14.1889 
 
 Surface and Volume Properties
  Accessible surface: 498.653  Positive charged surface: 354.666  Negative charged surface: 143.987  Volume: 250.125
  Hydrophobic surface: 452.498  Hydrophilic surface: 46.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00822026
CHEMBRIDGE-ZINC04989740