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ENAMINE-ZINC03083705

 MMsINC code: MMs01289996
Type: Neutral
Formula: C13H10O7
SMILES:   o1cccc1C(OCC(=O)COC(=O)c1occc1)=O
InChI:   InChI=1/C13H10O7/c14-9(7-19-12(15)10-3-1-5-17-10)8-20-13(16)11-4-2-6-18-11/h1-6H,7-8H2

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Potential Energy
Epot(MMFF94)=51.7955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.216 g/mol  logS: -3.77717  SlogP: 1.4555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00449808  Sterimol/B1: 2.37431  Sterimol/B2: 2.37609  Sterimol/B3: 3.56957
  Sterimol/B4: 4.63107  Sterimol/L: 18.9162 
 
 Surface and Volume Properties
  Accessible surface: 525.539  Positive charged surface: 262.661  Negative charged surface: 262.877  Volume: 238.25
  Hydrophobic surface: 374.592  Hydrophilic surface: 150.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.