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ACROSORGANICS-ZINC04102329

 MMsINC code: MMs00016637
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)C=1CCCCC=1
InChI:   InChI=1/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.974459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -1.35836  SlogP: 1.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108892  Sterimol/B1: 2.55349  Sterimol/B2: 3.31635  Sterimol/B3: 3.54795
  Sterimol/B4: 3.89416  Sterimol/L: 9.8478 
 
 Surface and Volume Properties
  Accessible surface: 304.912  Positive charged surface: 209.817  Negative charged surface: 95.0951  Volume: 127
  Hydrophobic surface: 194.545  Hydrophilic surface: 110.367
 
 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


MMs00016638
ACROSORGANICS-ZINC04102329