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PUBCHEM-ZINC05850980

 MMsINC code: MMs03416733
Type: Ionized
Formula: C6H10FO5-
SMILES:   FCC1(OCC(O)C(O)C1[O-])O
InChI:   InChI=1/C6H10FO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-9,11H,1-2H2/q-1/t3-,4+,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.139 g/mol  logS: 0.47697  SlogP: -1.8044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.389677  Sterimol/B1: 2.16835  Sterimol/B2: 2.94969  Sterimol/B3: 4.15323
  Sterimol/B4: 5.38621  Sterimol/L: 9.00236 
 
 Surface and Volume Properties
  Accessible surface: 312.219  Positive charged surface: 193.168  Negative charged surface: 119.05  Volume: 140.5
  Hydrophobic surface: 155.348  Hydrophilic surface: 156.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03416732
PUBCHEM-ZINC05850980