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PUBCHEM-ZINC05632187

 MMsINC code: MMs03329907
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)=29.0265 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: 0.137252  Sterimol/B1: 2.78169  Sterimol/B2: 3.46632  Sterimol/B3: 3.54366
  Sterimol/B4: 5.14472  Sterimol/L: 13.3076 
 
 Surface and Volume Properties
  Accessible surface: 410.562  Positive charged surface: 226.81  Negative charged surface: 131.425  Volume: 203
  Hydrophobic surface: 253.498  Hydrophilic surface: 157.064
 
 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


MMs03329908
PUBCHEM-ZINC05632187