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IFLAB-ZINC03865967

 MMsINC code: MMs02005812
Type: Neutral
Formula: C12H25NO2
SMILES:   O(CC(O)CN)C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C12H25NO2/c1-9-4-11(6-12(2,3)5-9)15-8-10(14)7-13/h9-11,14H,4-8,13H2,1-3H3/t9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=58.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -2.2388  SlogP: 1.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901692  Sterimol/B1: 2.19585  Sterimol/B2: 3.19297  Sterimol/B3: 3.46433
  Sterimol/B4: 7.34982  Sterimol/L: 14.0418 
 
 Surface and Volume Properties
  Accessible surface: 473.632  Positive charged surface: 371.1  Negative charged surface: 102.532  Volume: 238.375
  Hydrophobic surface: 304.406  Hydrophilic surface: 169.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02005813
IFLAB-ZINC03865967