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ACROSORGANICS-ZINC00404343

 MMsINC code: MMs00007705
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)CC1CCC=C1
InChI:   InChI=1/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.85959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.59003  SlogP: 1.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10823  Sterimol/B1: 2.91558  Sterimol/B2: 2.94693  Sterimol/B3: 3.28748
  Sterimol/B4: 3.70244  Sterimol/L: 10.2499 
 
 Surface and Volume Properties
  Accessible surface: 308.363  Positive charged surface: 206.205  Negative charged surface: 102.158  Volume: 128.875
  Hydrophobic surface: 184.119  Hydrophilic surface: 124.244
 
 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


MMs00007706
ACROSORGANICS-ZINC00404343