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PUBCHEM-ZINC05925538

 MMsINC code: MMs03446252
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)C(CC#C)CC
InChI:   InChI=1/C7H10O2/c1-3-5-6(4-2)7(8)9/h1,6H,4-5H2,2H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.34055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.98586  SlogP: 1.12051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12704  Sterimol/B1: 2.39659  Sterimol/B2: 2.774  Sterimol/B3: 3.09848
  Sterimol/B4: 5.8083  Sterimol/L: 10.1279 
 
 Surface and Volume Properties
  Accessible surface: 319.802  Positive charged surface: 186.69  Negative charged surface: 133.112  Volume: 137
  Hydrophobic surface: 201.628  Hydrophilic surface: 118.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03446253
PUBCHEM-ZINC05925538