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NCID-ZINC04896126

 MMsINC code: MMs02413234
Type: Neutral
Formula: C12H22O3
SMILES:   OC(C(C(O)CCC)CC)CC(=O)C=C
InChI:   InChI=1/C12H22O3/c1-4-7-11(14)10(6-3)12(15)8-9(13)5-2/h5,10-12,14-15H,2,4,6-8H2,1,3H3/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -1.85792  SlogP: 1.6797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138346  Sterimol/B1: 2.40771  Sterimol/B2: 2.51692  Sterimol/B3: 4.67527
  Sterimol/B4: 6.26864  Sterimol/L: 14.0667 
 
 Surface and Volume Properties
  Accessible surface: 462.813  Positive charged surface: 304.379  Negative charged surface: 158.434  Volume: 230.375
  Hydrophobic surface: 290.903  Hydrophilic surface: 171.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.