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NCID-ZINC04577775

 MMsINC code: MMs02391541
Type: Neutral
Formula: C11H21NO3
SMILES:   O1C(CN(CC1C)CC(C(OC)=O)C)C
InChI:   InChI=1/C11H21NO3/c1-8(11(13)14-4)5-12-6-9(2)15-10(3)7-12/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=48.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -0.92619  SlogP: 0.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110913  Sterimol/B1: 2.25989  Sterimol/B2: 3.34082  Sterimol/B3: 3.9474
  Sterimol/B4: 6.0212  Sterimol/L: 14.3827 
 
 Surface and Volume Properties
  Accessible surface: 447.573  Positive charged surface: 356.27  Negative charged surface: 91.3027  Volume: 224.875
  Hydrophobic surface: 344.369  Hydrophilic surface: 103.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02391542
NCID-ZINC04577775