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NCID-ZINC01764683

 MMsINC code: MMs02369105
Type: Neutral
Formula: C9H14O2
SMILES:   OC(=O)C=1CCC(C)(C)C=1C
InChI:   InChI=1/C9H14O2/c1-6-7(8(10)11)4-5-9(6,2)3/h4-5H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -2.20398  SlogP: 2.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243756  Sterimol/B1: 1.969  Sterimol/B2: 3.525  Sterimol/B3: 3.53114
  Sterimol/B4: 5.95864  Sterimol/L: 10.325 
 
 Surface and Volume Properties
  Accessible surface: 342.38  Positive charged surface: 231.51  Negative charged surface: 110.87  Volume: 162.125
  Hydrophobic surface: 219.751  Hydrophilic surface: 122.629
 
 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


MMs02369106
NCID-ZINC01764683