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NCID-ZINC01688678

 MMsINC code: MMs02321295
Type: Neutral
Formula: C12H18O4
SMILES:   O1C(C)C(C(=O)CCCCC)C(=O)CC1=O
InChI:   InChI=1/C12H18O4/c1-3-4-5-6-9(13)12-8(2)16-11(15)7-10(12)14/h8,12H,3-7H2,1-2H3/t8-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=8.88332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.53065  SlogP: 1.6565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532475  Sterimol/B1: 2.63511  Sterimol/B2: 3.43302  Sterimol/B3: 3.9039
  Sterimol/B4: 4.826  Sterimol/L: 15.5406 
 
 Surface and Volume Properties
  Accessible surface: 459.79  Positive charged surface: 302.513  Negative charged surface: 157.277  Volume: 224.75
  Hydrophobic surface: 303.176  Hydrophilic surface: 156.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.