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NCID-ZINC04972696

 MMsINC code: MMs02421456
Type: Neutral
Formula: C5H8O3
SMILES:   O1CCCC(O)C1=O
InChI:   InChI=1/C5H8O3/c6-4-2-1-3-8-5(4)7/h4,6H,1-3H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.116 g/mol  logS: -0.34855  SlogP: -0.3157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336009  Sterimol/B1: 2.58412  Sterimol/B2: 2.90768  Sterimol/B3: 3.42318
  Sterimol/B4: 4.52496  Sterimol/L: 7.54898 
 
 Surface and Volume Properties
  Accessible surface: 270.296  Positive charged surface: 188.499  Negative charged surface: 81.7964  Volume: 104.625
  Hydrophobic surface: 161.349  Hydrophilic surface: 108.947
 
 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.