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PUBCHEM-ZINC03649919

 MMsINC code: MMs03033649
Type: Neutral
Formula: C7H14O3
SMILES:   OC(CC(C)C)CC(O)=O
InChI:   InChI=1/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=9.27631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.82518  SlogP: 0.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118807  Sterimol/B1: 2.49429  Sterimol/B2: 2.91657  Sterimol/B3: 3.53241
  Sterimol/B4: 4.25974  Sterimol/L: 11.8486 
 
 Surface and Volume Properties
  Accessible surface: 348.058  Positive charged surface: 237.289  Negative charged surface: 110.768  Volume: 149.375
  Hydrophobic surface: 175.604  Hydrophilic surface: 172.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03033650
PUBCHEM-ZINC03649919