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NCID-ZINC01868394

 MMsINC code: MMs02375565
Type: Neutral
Formula: C10H18O2
SMILES:   O=C(CCC(C(C)C)CC=O)C
InChI:   InChI=1/C10H18O2/c1-8(2)10(6-7-11)5-4-9(3)12/h7-8,10H,4-6H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.67484  SlogP: 2.2168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151526  Sterimol/B1: 2.39934  Sterimol/B2: 2.82249  Sterimol/B3: 4.15543
  Sterimol/B4: 5.48958  Sterimol/L: 11.5941 
 
 Surface and Volume Properties
  Accessible surface: 389.198  Positive charged surface: 250.652  Negative charged surface: 138.546  Volume: 186.5
  Hydrophobic surface: 258.37  Hydrophilic surface: 130.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.