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FRINTON-ZINC00901574

 MMsINC code: MMs01727831
Type: Neutral
Formula: C6H12O2
SMILES:   OC(C(=O)CC)CC
InChI:   InChI=1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.45746  SlogP: 0.7364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108107  Sterimol/B1: 2.34687  Sterimol/B2: 2.9393  Sterimol/B3: 2.98198
  Sterimol/B4: 4.15685  Sterimol/L: 10.1988 
 
 Surface and Volume Properties
  Accessible surface: 310.114  Positive charged surface: 214.37  Negative charged surface: 95.744  Volume: 126.625
  Hydrophobic surface: 195.591  Hydrophilic surface: 114.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.