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ACROSORGANICS-ZINC00389839

 MMsINC code: MMs00007230
Type: Neutral
Formula: C6H10O2
SMILES:   OC(C(O)C=C)C=C
InChI:   InChI=1/C6H10O2/c1-3-5(7)6(8)4-2/h3-8H,1-2H2/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.17792  SlogP: 0.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164586  Sterimol/B1: 2.28336  Sterimol/B2: 3.0784  Sterimol/B3: 3.212
  Sterimol/B4: 3.40498  Sterimol/L: 10.3618 
 
 Surface and Volume Properties
  Accessible surface: 295.317  Positive charged surface: 170.716  Negative charged surface: 124.601  Volume: 123.25
  Hydrophobic surface: 142.836  Hydrophilic surface: 152.481
 
 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.