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NCID-ZINC01733962

 MMsINC code: MMs02356344
Type: Neutral
Formula: C12H22O3
SMILES:   OC(C(C(O)=O)C1CCCCC1)(CC)C
InChI:   InChI=1/C12H22O3/c1-3-12(2,15)10(11(13)14)9-7-5-4-6-8-9/h9-10,15H,3-8H2,1-2H3,(H,13,14)/t10-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=49.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.79778  SlogP: 2.4285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14476  Sterimol/B1: 2.95975  Sterimol/B2: 3.34222  Sterimol/B3: 3.54248
  Sterimol/B4: 5.99923  Sterimol/L: 12.6007 
 
 Surface and Volume Properties
  Accessible surface: 414.184  Positive charged surface: 303.938  Negative charged surface: 110.246  Volume: 221.5
  Hydrophobic surface: 287.882  Hydrophilic surface: 126.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02356345
NCID-ZINC01733962