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CHEMBRIDGE-ZINC00616441

 MMsINC code: MMs00634656
Type: Neutral
Formula: C12H18O4
SMILES:   O=C1CC(=O)CC(C)C1C(OC(C)(C)C)=O
InChI:   InChI=1/C12H18O4/c1-7-5-8(13)6-9(14)10(7)11(15)16-12(2,3)4/h7,10H,5-6H2,1-4H3/t7-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -2.02919  SlogP: 1.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111155  Sterimol/B1: 2.15758  Sterimol/B2: 3.24062  Sterimol/B3: 3.5062
  Sterimol/B4: 6.71664  Sterimol/L: 12.6456 
 
 Surface and Volume Properties
  Accessible surface: 431.08  Positive charged surface: 280.069  Negative charged surface: 151.012  Volume: 223.375
  Hydrophobic surface: 277.556  Hydrophilic surface: 153.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00634658
CHEMBRIDGE-ZINC00616441


MMs00634657
CHEMBRIDGE-ZINC00616441