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PUBCHEM-ZINC05911879

 MMsINC code: MMs03441330
Type: Ionized
Formula: C16H28NO4+
SMILES:   OC1C2[NH+](CC1)CC=C2COC(=O)C(C(C)C)C(OC)C
InChI:   InChI=1/C16H27NO4/c1-10(2)14(11(3)20-4)16(19)21-9-12-5-7-17-8-6-13(18)15(12)17/h5,10-11,13-15,18H,6-9H2,1-4H3/p+1/t11-,13+,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=35.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.403 g/mol  logS: -2.26851  SlogP: -0.2052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155254  Sterimol/B1: 2.6779  Sterimol/B2: 3.6435  Sterimol/B3: 4.86631
  Sterimol/B4: 6.4755  Sterimol/L: 14.2198 
 
 Surface and Volume Properties
  Accessible surface: 553.048  Positive charged surface: 454.291  Negative charged surface: 98.7574  Volume: 308.875
  Hydrophobic surface: 394.417  Hydrophilic surface: 158.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03441329
PUBCHEM-ZINC05911879