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PUBCHEM-ZINC05409913

 MMsINC code: MMs03260196
Type: Neutral
Formula: C10H10O4
SMILES:   OC(=O)\C=C\C=C/C=C\C=C/C(O)=O
InChI:   InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/b3-1-,4-2+,7-5-,8-6+

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Potential Energy
Epot(MMFF94)=40.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.186 g/mol  logS: -2.8593  SlogP: 1.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00205634  Sterimol/B1: 2.186  Sterimol/B2: 2.2911  Sterimol/B3: 3.45006
  Sterimol/B4: 3.97095  Sterimol/L: 16.1454 
 
 Surface and Volume Properties
  Accessible surface: 416.148  Positive charged surface: 205.32  Negative charged surface: 210.828  Volume: 181.875
  Hydrophobic surface: 221.071  Hydrophilic surface: 195.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03260197
PUBCHEM-ZINC05409913