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NCID-ZINC01851271

 MMsINC code: MMs02371651
Type: Neutral
Formula: C13H20O2
SMILES:   O=C1C2CC(C)(C)C(=O)C(CC1(C)C)C2
InChI:   InChI=1/C13H20O2/c1-12(2)6-8-5-9(10(12)14)7-13(3,4)11(8)15/h8-9H,5-7H2,1-4H3/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=140.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -1.24011  SlogP: 2.6069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300297  Sterimol/B1: 3.45003  Sterimol/B2: 3.53882  Sterimol/B3: 4.11343
  Sterimol/B4: 4.76207  Sterimol/L: 10.6202 
 
 Surface and Volume Properties
  Accessible surface: 380.231  Positive charged surface: 254.813  Negative charged surface: 125.418  Volume: 210.125
  Hydrophobic surface: 270.765  Hydrophilic surface: 109.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.