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NCID-ZINC01762150

 MMsINC code: MMs02367960
Type: Neutral
Formula: C10H14O3
SMILES:   OC(=O)C1CC=CCC1(C(=O)C)C
InChI:   InChI=1/C10H14O3/c1-7(11)10(2)6-4-3-5-8(10)9(12)13/h3-4,8H,5-6H2,1-2H3,(H,12,13)/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -0.05832  SlogP: 1.6325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262067  Sterimol/B1: 2.99885  Sterimol/B2: 3.61365  Sterimol/B3: 4.74974
  Sterimol/B4: 5.06421  Sterimol/L: 9.67768 
 
 Surface and Volume Properties
  Accessible surface: 352.974  Positive charged surface: 224.245  Negative charged surface: 128.729  Volume: 177.75
  Hydrophobic surface: 216.209  Hydrophilic surface: 136.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02367961
NCID-ZINC01762150