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NANOSIN-ZINC01513795

 MMsINC code: MMs02197923
Type: Neutral
Formula: C12H20O3
SMILES:   O1C2(CC3CC1(OCC)CC(C2)C3)CO
InChI:   InChI=1/C12H20O3/c1-2-14-12-6-9-3-10(7-12)5-11(4-9,8-13)15-12/h9-10,13H,2-8H2,1H3/t9-,10+,11-,12+

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Potential Energy
Epot(MMFF94)=47.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.97793  SlogP: 1.6906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275334  Sterimol/B1: 3.726  Sterimol/B2: 3.95797  Sterimol/B3: 4.80522
  Sterimol/B4: 4.98224  Sterimol/L: 10.9623 
 
 Surface and Volume Properties
  Accessible surface: 413.743  Positive charged surface: 336.922  Negative charged surface: 76.8211  Volume: 211
  Hydrophobic surface: 335.289  Hydrophilic surface: 78.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.