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PUBCHEM-ZINC03638520

 MMsINC code: MMs03030464
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C(CCC)C1CCCC1
InChI:   InChI=1/C10H18O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h8-9H,2-7H2,1H3,(H,11,12)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=17.3756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.98656  SlogP: 2.6775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909059  Sterimol/B1: 2.74337  Sterimol/B2: 2.92373  Sterimol/B3: 3.06519
  Sterimol/B4: 6.03819  Sterimol/L: 11.9768 
 
 Surface and Volume Properties
  Accessible surface: 385.124  Positive charged surface: 295.107  Negative charged surface: 90.0171  Volume: 186.25
  Hydrophobic surface: 289.259  Hydrophilic surface: 95.865
 
 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


MMs03030465
PUBCHEM-ZINC03638520