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PUBCHEM-ZINC05465419

 MMsINC code: MMs03277536
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N(CCCC)CCCC
InChI:   InChI=1/C16H29NO3/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16(19)20/h13-14H,3-12H2,1-2H3,(H,19,20)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=36.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -2.83714  SlogP: 3.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165805  Sterimol/B1: 3.44067  Sterimol/B2: 3.65146  Sterimol/B3: 5.4044
  Sterimol/B4: 7.88934  Sterimol/L: 13.5303 
 
 Surface and Volume Properties
  Accessible surface: 545.674  Positive charged surface: 419.173  Negative charged surface: 126.5  Volume: 300.125
  Hydrophobic surface: 415.655  Hydrophilic surface: 130.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03277537
PUBCHEM-ZINC05465419