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PUBCHEM-ZINC05188307

 MMsINC code: MMs03221779
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)CC=1CCCC=1
InChI:   InChI=1/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h3H,1-2,4-5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.03851  SlogP: 1.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153675  Sterimol/B1: 2.73653  Sterimol/B2: 2.96172  Sterimol/B3: 3.21271
  Sterimol/B4: 4.30935  Sterimol/L: 9.87785 
 
 Surface and Volume Properties
  Accessible surface: 312.221  Positive charged surface: 219.966  Negative charged surface: 92.255  Volume: 128.375
  Hydrophobic surface: 201.913  Hydrophilic surface: 110.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03221780
PUBCHEM-ZINC05188307