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NCID-ZINC01599103

 MMsINC code: MMs02252508
Type: Neutral
Formula: C8H14O4
SMILES:   O1CCCC1COC(=O)C(O)C
InChI:   InChI=1/C8H14O4/c1-6(9)8(10)12-5-7-3-2-4-11-7/h6-7,9H,2-5H2,1H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.8184  SlogP: 0.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780321  Sterimol/B1: 2.24945  Sterimol/B2: 2.78366  Sterimol/B3: 3.84865
  Sterimol/B4: 4.35821  Sterimol/L: 12.6711 
 
 Surface and Volume Properties
  Accessible surface: 394.083  Positive charged surface: 295.888  Negative charged surface: 98.1946  Volume: 170
  Hydrophobic surface: 272.813  Hydrophilic surface: 121.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.