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NANOSIN-ZINC01508164

 MMsINC code: MMs02195706
Type: Neutral
Formula: C14H18O
SMILES:   OC(C(C)(C)C)(C#Cc1ccccc1)C
InChI:   InChI=1/C14H18O/c1-13(2,3)14(4,15)11-10-12-8-6-5-7-9-12/h5-9,15H,1-4H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.297 g/mol  logS: -3.34387  SlogP: 2.83521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101104  Sterimol/B1: 3.48789  Sterimol/B2: 3.69881  Sterimol/B3: 3.71128
  Sterimol/B4: 4.49174  Sterimol/L: 13.5714 
 
 Surface and Volume Properties
  Accessible surface: 453.41  Positive charged surface: 259.843  Negative charged surface: 193.567  Volume: 228.875
  Hydrophobic surface: 346.836  Hydrophilic surface: 106.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.