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ACROSORGANICS-ZINC00389840

 MMsINC code: MMs00007231
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0226 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: 0.15078  Sterimol/B1: 2.32449  Sterimol/B2: 3.12032  Sterimol/B3: 3.20283
  Sterimol/B4: 4.19261  Sterimol/L: 10.4329 
 
 Surface and Volume Properties
  Accessible surface: 304.955  Positive charged surface: 175.401  Negative charged surface: 129.554  Volume: 123
  Hydrophobic surface: 134.232  Hydrophilic surface: 170.723
 
 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.