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ACROSORGANICS-ZINC00404344

 MMsINC code: MMs00007707
Type: Neutral
Formula: C8H14O2
SMILES:   OC(=O)CCC1CCCC1
InChI:   InChI=1/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.28412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -2.26957  SlogP: 2.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934324  Sterimol/B1: 2.40367  Sterimol/B2: 2.68898  Sterimol/B3: 3.12417
  Sterimol/B4: 4.57934  Sterimol/L: 11.5818 
 
 Surface and Volume Properties
  Accessible surface: 343.467  Positive charged surface: 255.258  Negative charged surface: 88.2088  Volume: 150.75
  Hydrophobic surface: 244.13  Hydrophilic surface: 99.337
 
 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


MMs00007708
ACROSORGANICS-ZINC00404344