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PUBCHEM-ZINC01845023

 MMsINC code: MMs02823522
Type: Neutral
Formula: C9H16O2
SMILES:   OC(=O)C1CC(C1)(CC)CC
InChI:   InChI=1/C9H16O2/c1-3-9(4-2)5-7(6-9)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.47134  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187213  Sterimol/B1: 2.28977  Sterimol/B2: 3.03342  Sterimol/B3: 3.48142
  Sterimol/B4: 5.76678  Sterimol/L: 10.5276 
 
 Surface and Volume Properties
  Accessible surface: 354.818  Positive charged surface: 178.324  Negative charged surface: 101.753  Volume: 170.125
  Hydrophobic surface: 218.33  Hydrophilic surface: 136.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02823523
PUBCHEM-ZINC01845023