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NCID-ZINC01718998

 MMsINC code: MMs02344215
Type: Neutral
Formula: C16H28O3
SMILES:   O(C(=O)CC1CC(C(=O)C)C1(C)C)CCCCCC
InChI:   InChI=1/C16H28O3/c1-5-6-7-8-9-19-15(18)11-13-10-14(12(2)17)16(13,3)4/h13-14H,5-11H2,1-4H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.397 g/mol  logS: -3.70961  SlogP: 3.7513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343173  Sterimol/B1: 3.56248  Sterimol/B2: 3.66479  Sterimol/B3: 4.09972
  Sterimol/B4: 4.1207  Sterimol/L: 19.4621 
 
 Surface and Volume Properties
  Accessible surface: 579.68  Positive charged surface: 384.299  Negative charged surface: 141.005  Volume: 296.25
  Hydrophobic surface: 464.019  Hydrophilic surface: 115.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.