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PUBCHEM-ZINC05632218

 MMsINC code: MMs03329915
Type: Neutral
Formula: C11H18O3
SMILES:   OC(=O)CCC1CC(C(=O)C)C1(C)C
InChI:   InChI=1/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.73786  SlogP: 2.1025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152824  Sterimol/B1: 2.4428  Sterimol/B2: 3.33347  Sterimol/B3: 3.54024
  Sterimol/B4: 5.64695  Sterimol/L: 13.4106 
 
 Surface and Volume Properties
  Accessible surface: 413.039  Positive charged surface: 232.087  Negative charged surface: 125.766  Volume: 204.375
  Hydrophobic surface: 264.382  Hydrophilic surface: 148.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03329916
PUBCHEM-ZINC05632218