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PUBCHEM-ZINC05962779

 MMsINC code: MMs03463052
Type: Neutral
Formula: C14H27NO2
SMILES:   OC(C(N)CC1CCC=CC1)C(O)CC(C)C
InChI:   InChI=1/C14H27NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h3-4,10-14,16-17H,5-9,15H2,1-2H3/t11-,12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=52.6208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.375 g/mol  logS: -2.27496  SlogP: 1.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105662  Sterimol/B1: 2.46312  Sterimol/B2: 3.03363  Sterimol/B3: 4.15743
  Sterimol/B4: 6.4748  Sterimol/L: 14.3547 
 
 Surface and Volume Properties
  Accessible surface: 503.214  Positive charged surface: 367.96  Negative charged surface: 135.255  Volume: 266.375
  Hydrophobic surface: 322.918  Hydrophilic surface: 180.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03463053
PUBCHEM-ZINC05962779