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AURORAFEINCHEMIE-ZINC01481010

 MMsINC code: MMs00448493
Type: Neutral
Formula: C10H16O2
SMILES:   O1C(C)=C(CCC1(C(=O)C)C)C
InChI:   InChI=1/C10H16O2/c1-7-5-6-10(4,9(3)11)12-8(7)2/h5-6H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.10553  SlogP: 2.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316956  Sterimol/B1: 3.2494  Sterimol/B2: 3.55784  Sterimol/B3: 4.06161
  Sterimol/B4: 4.49477  Sterimol/L: 9.79602 
 
 Surface and Volume Properties
  Accessible surface: 368.378  Positive charged surface: 246.062  Negative charged surface: 122.315  Volume: 180.875
  Hydrophobic surface: 318.685  Hydrophilic surface: 49.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.