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NCID-ZINC00403585

 MMsINC code: MMs02216657
Type: Neutral
Formula: C12H12O5
SMILES:   O1C(=CC=2OC(C)C(O)C(=O)C=2C1=O)\C=C\C
InChI:   InChI=1/C12H12O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10,13H,1-2H3/b4-3+/t6-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.223 g/mol  logS: -3.07244  SlogP: 0.606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020734  Sterimol/B1: 2.82456  Sterimol/B2: 2.85859  Sterimol/B3: 3.88125
  Sterimol/B4: 5.1179  Sterimol/L: 14.1901 
 
 Surface and Volume Properties
  Accessible surface: 445.382  Positive charged surface: 274.419  Negative charged surface: 170.963  Volume: 211.625
  Hydrophobic surface: 271.797  Hydrophilic surface: 173.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.