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NCID-ZINC01599887

 MMsINC code: MMs02253101
Type: Neutral
Formula: C12H20O3
SMILES:   OC(=O)\C=C(/C(C)(C)C)\C(=O)C(C)(C)C
InChI:   InChI=1/C12H20O3/c1-11(2,3)8(7-9(13)14)10(15)12(4,5)6/h7H,1-6H3,(H,13,14)/b8-7+

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Potential Energy
Epot(MMFF94)=79.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.59883  SlogP: 2.6587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.271364  Sterimol/B1: 2.52393  Sterimol/B2: 4.49478  Sterimol/B3: 4.61629
  Sterimol/B4: 4.93528  Sterimol/L: 10.3327 
 
 Surface and Volume Properties
  Accessible surface: 407.365  Positive charged surface: 259.508  Negative charged surface: 147.857  Volume: 219.75
  Hydrophobic surface: 224.854  Hydrophilic surface: 182.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02253102
NCID-ZINC01599887