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NCID-ZINC04803903

 MMsINC code: MMs02408252
Type: Neutral
Formula: C12H25NO2
SMILES:   OC(CNC1CC(CC(C1)C)(C)C)CO
InChI:   InChI=1/C12H25NO2/c1-9-4-10(6-12(2,3)5-9)13-7-11(15)8-14/h9-11,13-15H,4-8H2,1-3H3/t9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=50.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -1.9692  SlogP: 1.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964947  Sterimol/B1: 2.20096  Sterimol/B2: 3.10899  Sterimol/B3: 3.59179
  Sterimol/B4: 7.35151  Sterimol/L: 14.0468 
 
 Surface and Volume Properties
  Accessible surface: 466.741  Positive charged surface: 362.126  Negative charged surface: 104.615  Volume: 236.125
  Hydrophobic surface: 305.238  Hydrophilic surface: 161.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02408253
NCID-ZINC04803903