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NCID-ZINC05758997

 MMsINC code: MMs02495141
Type: Neutral
Formula: C13H20O2
SMILES:   OC1C(=C)C(=O)C(CCCC)=C1CCC
InChI:   InChI=1/C13H20O2/c1-4-6-8-11-10(7-5-2)12(14)9(3)13(11)15/h12,14H,3-8H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=12.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -3.48983  SlogP: 2.7731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101433  Sterimol/B1: 2.4861  Sterimol/B2: 3.99494  Sterimol/B3: 5.51133
  Sterimol/B4: 6.11202  Sterimol/L: 12.6515 
 
 Surface and Volume Properties
  Accessible surface: 464.817  Positive charged surface: 312.972  Negative charged surface: 151.845  Volume: 229.75
  Hydrophobic surface: 307.095  Hydrophilic surface: 157.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.