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CHEMBRIDGE-ZINC04628831

 MMsINC code: MMs00773774
Type: Neutral
Formula: C16H27NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)NCC(CCCC)CC
InChI:   InChI=1/C16H27NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=21.7347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.396 g/mol  logS: -2.48204  SlogP: 2.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119743  Sterimol/B1: 2.28109  Sterimol/B2: 3.68073  Sterimol/B3: 5.53544
  Sterimol/B4: 8.31261  Sterimol/L: 15.6654 
 
 Surface and Volume Properties
  Accessible surface: 567.988  Positive charged surface: 411.334  Negative charged surface: 156.654  Volume: 297.5
  Hydrophobic surface: 394.934  Hydrophilic surface: 173.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00773775
CHEMBRIDGE-ZINC04628831