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ACROSORGANICS-ZINC04262032

 MMsINC code: MMs00017152
Type: Neutral
Formula: C5H8O3
SMILES:   O1CCCC1C(O)=O
InChI:   InChI=1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=20.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.116 g/mol  logS: -0.2814  SlogP: 0.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153312  Sterimol/B1: 2.52086  Sterimol/B2: 2.5523  Sterimol/B3: 3.23732
  Sterimol/B4: 3.78714  Sterimol/L: 8.91939 
 
 Surface and Volume Properties
  Accessible surface: 278.171  Positive charged surface: 198.38  Negative charged surface: 79.7904  Volume: 105.75
  Hydrophobic surface: 167.402  Hydrophilic surface: 110.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00017153
ACROSORGANICS-ZINC04262032