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NCID-ZINC05813073

 MMsINC code: MMs02501960
Type: Neutral
Formula: C15H14O8
SMILES:   O1C2(C(CC1=O)c1ccc(O)cc1)C1(OCC(O)C1OC2=O)O
InChI:   InChI=1/C15H14O8/c16-8-3-1-7(2-4-8)9-5-11(18)23-14(9)13(19)22-12-10(17)6-21-15(12,14)20/h1-4,9-10,12,16-17,20H,5-6H2/t9-,10+,12-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=112.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.269 g/mol  logS: -1.87082  SlogP: -0.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13847  Sterimol/B1: 3.27322  Sterimol/B2: 3.87699  Sterimol/B3: 4.78237
  Sterimol/B4: 5.29456  Sterimol/L: 13.1194 
 
 Surface and Volume Properties
  Accessible surface: 479.074  Positive charged surface: 294.92  Negative charged surface: 184.154  Volume: 261.75
  Hydrophobic surface: 238.403  Hydrophilic surface: 240.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.