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PUBCHEM-ZINC05512602

 MMsINC code: MMs03292783
Type: Neutral
Formula: C12H22O3
SMILES:   O1CC(OC(=O)C)CC1CCCCCC
InChI:   InChI=1/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=22.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -3.08918  SlogP: 2.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430644  Sterimol/B1: 2.59256  Sterimol/B2: 3.33642  Sterimol/B3: 3.51388
  Sterimol/B4: 3.86931  Sterimol/L: 17.7792 
 
 Surface and Volume Properties
  Accessible surface: 497.236  Positive charged surface: 382.255  Negative charged surface: 114.981  Volume: 232.625
  Hydrophobic surface: 423.848  Hydrophilic surface: 73.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.