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PUBCHEM-ZINC05911879

 MMsINC code: MMs03441329
Type: Neutral
Formula: C16H27NO4
SMILES:   OC1C2N(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/t11-,13+,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=76.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.395 g/mol  logS: -2.2929  SlogP: 1.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681061  Sterimol/B1: 2.67485  Sterimol/B2: 3.41828  Sterimol/B3: 4.25777
  Sterimol/B4: 6.2357  Sterimol/L: 15.2231 
 
 Surface and Volume Properties
  Accessible surface: 550.414  Positive charged surface: 445.467  Negative charged surface: 104.946  Volume: 303.75
  Hydrophobic surface: 406.99  Hydrophilic surface: 143.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03441330
PUBCHEM-ZINC05911879