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PUBCHEM-ZINC05497409

 MMsINC code: MMs03286870
Type: Neutral
Formula: C12H20O3
SMILES:   O1CC(CCCCCC(O)C)=C(C)C1=O
InChI:   InChI=1/C12H20O3/c1-9(13)6-4-3-5-7-11-8-15-12(14)10(11)2/h9,13H,3-8H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=9.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.12048  SlogP: 2.191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582209  Sterimol/B1: 2.11296  Sterimol/B2: 2.84308  Sterimol/B3: 3.40788
  Sterimol/B4: 5.88442  Sterimol/L: 15.6939 
 
 Surface and Volume Properties
  Accessible surface: 467.852  Positive charged surface: 331.401  Negative charged surface: 136.451  Volume: 227
  Hydrophobic surface: 315.774  Hydrophilic surface: 152.078
 
 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.