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PUBCHEM-ZINC06095589

 MMsINC code: MMs03541676
Type: Neutral
Formula: C12H10O3
SMILES:   O1C(O)C(=CC1=O)\C=C\c1ccccc1
InChI:   InChI=1/C12H10O3/c13-11-8-10(12(14)15-11)7-6-9-4-2-1-3-5-9/h1-8,12,14H/b7-6+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=24.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.209 g/mol  logS: -2.92832  SlogP: 1.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129483  Sterimol/B1: 2.63428  Sterimol/B2: 2.67652  Sterimol/B3: 3.61654
  Sterimol/B4: 4.21531  Sterimol/L: 14.0398 
 
 Surface and Volume Properties
  Accessible surface: 413.175  Positive charged surface: 204.535  Negative charged surface: 208.64  Volume: 193
  Hydrophobic surface: 290.815  Hydrophilic surface: 122.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.