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ACROSORGANICS-ZINC03860565

 MMsINC code: MMs00015469
Type: Neutral
Formula: C6H10O2
SMILES:   OC1CCC(O)C=C1
InChI:   InChI=1/C6H10O2/c7-5-1-2-6(8)4-3-5/h1-2,5-8H,3-4H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.60332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.24366  SlogP: 0.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152465  Sterimol/B1: 2.40338  Sterimol/B2: 2.56979  Sterimol/B3: 3.16589
  Sterimol/B4: 4.88982  Sterimol/L: 9.0663 
 
 Surface and Volume Properties
  Accessible surface: 286.781  Positive charged surface: 203.606  Negative charged surface: 83.175  Volume: 116.25
  Hydrophobic surface: 157.503  Hydrophilic surface: 129.278
 
 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: no related molecules available.