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NCID-ZINC04723089

 MMsINC code: MMs02398072
Type: Neutral
Formula: C13H22O2
SMILES:   O(C(=O)CC)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=71.9579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -3.01092  SlogP: 3.1544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202232  Sterimol/B1: 3.91476  Sterimol/B2: 4.00293  Sterimol/B3: 4.13137
  Sterimol/B4: 4.14181  Sterimol/L: 12.5231 
 
 Surface and Volume Properties
  Accessible surface: 431.722  Positive charged surface: 310.796  Negative charged surface: 120.926  Volume: 227.625
  Hydrophobic surface: 339.043  Hydrophilic surface: 92.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.