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CHEMBLOCK-ZINC02522343

 MMsINC code: MMs00532774
Type: Neutral
Formula: C6H10O2
SMILES:   O(C(=O)CCC=C)C
InChI:   InChI=1/C6H10O2/c1-3-4-5-6(7)8-2/h3H,1,4-5H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.91906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.144 g/mol  logS: -0.88568  SlogP: 1.1256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583242  Sterimol/B1: 2.54753  Sterimol/B2: 2.7658  Sterimol/B3: 3.13135
  Sterimol/B4: 3.15694  Sterimol/L: 11.8582 
 
 Surface and Volume Properties
  Accessible surface: 318.675  Positive charged surface: 224.619  Negative charged surface: 94.0562  Volume: 123.125
  Hydrophobic surface: 223.545  Hydrophilic surface: 95.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.