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NCID-ZINC04803906

 MMsINC code: MMs02408256
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)=53.0937 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: 0.128594  Sterimol/B1: 2.22765  Sterimol/B2: 3.04771  Sterimol/B3: 4.09809
  Sterimol/B4: 6.59335  Sterimol/L: 14.1817 
 
 Surface and Volume Properties
  Accessible surface: 458.661  Positive charged surface: 354.471  Negative charged surface: 104.19  Volume: 238
  Hydrophobic surface: 301.553  Hydrophilic surface: 157.108
 
 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


MMs02408257
NCID-ZINC04803906