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NCID-ZINC01656177

 MMsINC code: MMs02294700
Type: Neutral
Formula: C7H12O5
SMILES:   O(C(=O)CC(O)CC(OC)=O)C
InChI:   InChI=1/C7H12O5/c1-11-6(9)3-5(8)4-7(10)12-2/h5,8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.03182  SlogP: -0.5265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0498939  Sterimol/B1: 2.38657  Sterimol/B2: 2.60973  Sterimol/B3: 3.34414
  Sterimol/B4: 3.56983  Sterimol/L: 14.4775 
 
 Surface and Volume Properties
  Accessible surface: 390.008  Positive charged surface: 304.152  Negative charged surface: 85.8559  Volume: 161.375
  Hydrophobic surface: 270.514  Hydrophilic surface: 119.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.