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PUBCHEM-ZINC05650730

 MMsINC code: MMs03337048
Type: Neutral
Formula: C15H28O3
SMILES:   O(C(=O)CCOCC)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C15H28O3/c1-5-17-9-8-15(16)18-14-10-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3/t12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=31.9679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.386 g/mol  logS: -3.56905  SlogP: 3.417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871929  Sterimol/B1: 2.54448  Sterimol/B2: 4.12573  Sterimol/B3: 5.3286
  Sterimol/B4: 5.68513  Sterimol/L: 15.1426 
 
 Surface and Volume Properties
  Accessible surface: 542.479  Positive charged surface: 416.729  Negative charged surface: 125.75  Volume: 281.125
  Hydrophobic surface: 436.433  Hydrophilic surface: 106.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.