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NCID-ZINC05707531

 MMsINC code: MMs02488397
Type: Neutral
Formula: C15H31NO2
SMILES:   OC(CC1NC(CC1)CC(O)CCC)CCCC
InChI:   InChI=1/C15H31NO2/c1-3-5-7-15(18)11-13-9-8-12(16-13)10-14(17)6-4-2/h12-18H,3-11H2,1-2H3/t12-,13+,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=17.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.418 g/mol  logS: -2.51194  SlogP: 2.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492027  Sterimol/B1: 3.19627  Sterimol/B2: 3.20207  Sterimol/B3: 3.36894
  Sterimol/B4: 8.19441  Sterimol/L: 16.9114 
 
 Surface and Volume Properties
  Accessible surface: 573.201  Positive charged surface: 460.904  Negative charged surface: 112.296  Volume: 294.125
  Hydrophobic surface: 459.041  Hydrophilic surface: 114.16
 
 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


MMs02488398
NCID-ZINC05707531