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NCID-ZINC01718993

 MMsINC code: MMs02344210
Type: Neutral
Formula: C10H18O5
SMILES:   O(C(C(OCCCC)=O)C)C(=O)C(O)C
InChI:   InChI=1/C10H18O5/c1-4-5-6-14-10(13)8(3)15-9(12)7(2)11/h7-8,11H,4-6H2,1-3H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -1.90296  SlogP: 0.6422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408684  Sterimol/B1: 2.64371  Sterimol/B2: 3.48537  Sterimol/B3: 3.49097
  Sterimol/B4: 4.57735  Sterimol/L: 16.0883 
 
 Surface and Volume Properties
  Accessible surface: 478.417  Positive charged surface: 332.049  Negative charged surface: 146.368  Volume: 214.375
  Hydrophobic surface: 302.56  Hydrophilic surface: 175.857
 
 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.