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NCID-ZINC02045194

 MMsINC code: MMs02379655
Type: Neutral
Formula: C13H24O2
SMILES:   O(C(C)(C)C1CCC(=CC1)C)CCCO
InChI:   InChI=1/C13H24O2/c1-11-5-7-12(8-6-11)13(2,3)15-10-4-9-14/h5,12,14H,4,6-10H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.333 g/mol  logS: -1.72728  SlogP: 2.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755868  Sterimol/B1: 2.86933  Sterimol/B2: 3.0547  Sterimol/B3: 3.82472
  Sterimol/B4: 5.19481  Sterimol/L: 15.4911 
 
 Surface and Volume Properties
  Accessible surface: 469.712  Positive charged surface: 352.841  Negative charged surface: 116.871  Volume: 237.5
  Hydrophobic surface: 365.046  Hydrophilic surface: 104.666
 
 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.