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PUBCHEM-ZINC00346138

 MMsINC code: MMs02660336
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)C=1CCC(CC=1)C(C)(C)C
InChI:   InChI=1/C11H18O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4,9H,5-7H2,1-3H3,(H,12,13)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.41924  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139946  Sterimol/B1: 2.01386  Sterimol/B2: 3.64416  Sterimol/B3: 3.79619
  Sterimol/B4: 4.80622  Sterimol/L: 12.0386 
 
 Surface and Volume Properties
  Accessible surface: 386.708  Positive charged surface: 258.46  Negative charged surface: 128.248  Volume: 194.625
  Hydrophobic surface: 224.354  Hydrophilic surface: 162.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02660337
PUBCHEM-ZINC00346138