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PUBCHEM-ZINC04614682

 MMsINC code: MMs03141768
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C16H27NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,11-,12-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=42.8676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -3.04286  SlogP: 2.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11192  Sterimol/B1: 2.9431  Sterimol/B2: 3.2765  Sterimol/B3: 4.17606
  Sterimol/B4: 6.45558  Sterimol/L: 13.3097 
 
 Surface and Volume Properties
  Accessible surface: 506.187  Positive charged surface: 375.699  Negative charged surface: 130.488  Volume: 286.875
  Hydrophobic surface: 378.774  Hydrophilic surface: 127.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03141769
PUBCHEM-ZINC04614682