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NCID-ZINC05158930

 MMsINC code: MMs02444801
Type: Neutral
Formula: C12H18O3
SMILES:   O1C2C(C(CC1=O)C)C(=O)CC(C2)(C)C
InChI:   InChI=1/C12H18O3/c1-7-4-10(14)15-9-6-12(2,3)5-8(13)11(7)9/h7,9,11H,4-6H2,1-3H3/t7-,9+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -2.29903  SlogP: 1.9433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216121  Sterimol/B1: 2.77294  Sterimol/B2: 2.93374  Sterimol/B3: 4.36899
  Sterimol/B4: 5.25848  Sterimol/L: 11.2282 
 
 Surface and Volume Properties
  Accessible surface: 388.808  Positive charged surface: 250.21  Negative charged surface: 138.598  Volume: 207.5
  Hydrophobic surface: 247.905  Hydrophilic surface: 140.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.