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NCID-ZINC04982965

 MMsINC code: MMs02423498
Type: Neutral
Formula: C15H16O5
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)/t8-,10-,11-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=125.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.288 g/mol  logS: -1.93877  SlogP: 1.1516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.286806  Sterimol/B1: 2.51883  Sterimol/B2: 4.09  Sterimol/B3: 4.22313
  Sterimol/B4: 5.89681  Sterimol/L: 12.3104 
 
 Surface and Volume Properties
  Accessible surface: 437.528  Positive charged surface: 271.014  Negative charged surface: 166.514  Volume: 247.125
  Hydrophobic surface: 260.067  Hydrophilic surface: 177.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02423499
NCID-ZINC04982965