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NCID-ZINC01622894

 MMsINC code: MMs02270439
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(C(C)C)C(=O)C(O)C(C)C)C(=O)C
InChI:   InChI=1/C11H20O4/c1-6(2)9(13)10(14)11(7(3)4)15-8(5)12/h6-7,9,11,13H,1-5H3/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=49.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -1.59638  SlogP: 1.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173738  Sterimol/B1: 2.18681  Sterimol/B2: 4.20832  Sterimol/B3: 4.30871
  Sterimol/B4: 4.87907  Sterimol/L: 12.4803 
 
 Surface and Volume Properties
  Accessible surface: 433.984  Positive charged surface: 274.715  Negative charged surface: 159.268  Volume: 221.25
  Hydrophobic surface: 269.707  Hydrophilic surface: 164.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.