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NCID-ZINC01621245

 MMsINC code: MMs02269191
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CC(CC(C)(C)C)C)C(O)=O
InChI:   InChI=1/C10H20O3/c1-7(6-10(2,3)4)5-8(11)9(12)13/h7-8,11H,5-6H2,1-4H3,(H,12,13)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=66.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -3.00414  SlogP: 1.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162453  Sterimol/B1: 2.10643  Sterimol/B2: 2.67907  Sterimol/B3: 4.07303
  Sterimol/B4: 5.09021  Sterimol/L: 12.3985 
 
 Surface and Volume Properties
  Accessible surface: 402.212  Positive charged surface: 264.737  Negative charged surface: 137.475  Volume: 198.25
  Hydrophobic surface: 199.453  Hydrophilic surface: 202.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02269192
NCID-ZINC01621245