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NCID-ZINC01868398

 MMsINC code: MMs02375576
Type: Neutral
Formula: C10H18O3
SMILES:   OC(=O)CC(C(C)C)CCC(=O)C
InChI:   InChI=1/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h7,9H,4-6H2,1-3H3,(H,12,13)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -1.63813  SlogP: 2.1025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146955  Sterimol/B1: 2.48932  Sterimol/B2: 2.59523  Sterimol/B3: 4.26611
  Sterimol/B4: 5.1115  Sterimol/L: 12.7373 
 
 Surface and Volume Properties
  Accessible surface: 403.389  Positive charged surface: 262.956  Negative charged surface: 140.434  Volume: 194.625
  Hydrophobic surface: 248.695  Hydrophilic surface: 154.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.