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PUBCHEM-ZINC05821738

 MMsINC code: MMs03400778
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)CC(CCCC)CC
InChI:   InChI=1/C9H18O2/c1-3-5-6-8(4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=8.02977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.88683  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977868  Sterimol/B1: 2.6323  Sterimol/B2: 3.20408  Sterimol/B3: 4.87353
  Sterimol/B4: 4.99398  Sterimol/L: 11.4189 
 
 Surface and Volume Properties
  Accessible surface: 389.669  Positive charged surface: 278.621  Negative charged surface: 111.047  Volume: 177.25
  Hydrophobic surface: 252.799  Hydrophilic surface: 136.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03400779
PUBCHEM-ZINC05821738