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ACROSORGANICS-ZINC05275504

 MMsINC code: MMs00018757
Type: Neutral
Formula: C4H8O2
SMILES:   O1CC1(CO)C
InChI:   InChI=1/C4H8O2/c1-4(2-5)3-6-4/h5H,2-3H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.106 g/mol  logS: -0.00669  SlogP: -0.2324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167374  Sterimol/B1: 2.00185  Sterimol/B2: 2.56707  Sterimol/B3: 3.13013
  Sterimol/B4: 4.90295  Sterimol/L: 8.21507 
 
 Surface and Volume Properties
  Accessible surface: 254.382  Positive charged surface: 168.315  Negative charged surface: 86.0664  Volume: 93.125
  Hydrophobic surface: 173.642  Hydrophilic surface: 80.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.