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NCID-ZINC01722386

 MMsINC code: MMs02346878
Type: Ionized
Formula: C15H15O5-
SMILES:   O1CC12C13C(C=C(C1COC2=O)C(=O)[O-])C(C)C(=C3)C
InChI:   InChI=1/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10+,11-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.28 g/mol  logS: -2.19922  SlogP: -0.1831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.337385  Sterimol/B1: 2.49953  Sterimol/B2: 5.18777  Sterimol/B3: 5.65932
  Sterimol/B4: 5.76935  Sterimol/L: 10.6222 
 
 Surface and Volume Properties
  Accessible surface: 445.19  Positive charged surface: 244.142  Negative charged surface: 201.048  Volume: 248.875
  Hydrophobic surface: 254.021  Hydrophilic surface: 191.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02346877
NCID-ZINC01722386