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NCID-ZINC01705981

 MMsINC code: MMs02334416
Type: Neutral
Formula: C6H12O3
SMILES:   OC1C(O)CCCC1O
InChI:   InChI=1/C6H12O3/c7-4-2-1-3-5(8)6(4)9/h4-9H,1-3H2/t4-,5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.26293  SlogP: -0.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327909  Sterimol/B1: 2.51423  Sterimol/B2: 2.97734  Sterimol/B3: 3.26248
  Sterimol/B4: 6.10435  Sterimol/L: 8.38914 
 
 Surface and Volume Properties
  Accessible surface: 300.314  Positive charged surface: 229.067  Negative charged surface: 71.2467  Volume: 126.75
  Hydrophobic surface: 166.417  Hydrophilic surface: 133.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.