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ACROSORGANICS-ZINC01766068

 MMsINC code: MMs00011925
Type: Neutral
Formula: C5H8O2
SMILES:   OC(=O)C1CC1C
InChI:   InChI=1/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.41046  SlogP: 0.727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22286  Sterimol/B1: 2.18928  Sterimol/B2: 2.73429  Sterimol/B3: 3.12669
  Sterimol/B4: 4.90621  Sterimol/L: 8.62081 
 
 Surface and Volume Properties
  Accessible surface: 267.542  Positive charged surface: 174.55  Negative charged surface: 92.9927  Volume: 102.625
  Hydrophobic surface: 160.228  Hydrophilic surface: 107.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00011926
ACROSORGANICS-ZINC01766068