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NCID-ZINC05086386

 MMsINC code: MMs02439382
Type: Neutral
Formula: C15H16O4
SMILES:   O1CC2C3(C(C=C2C(O)=O)C(C)C(=C3)C)C(=C)C1=O
InChI:   InChI=1/C15H16O4/c1-7-5-15-9(3)14(18)19-6-12(15)10(13(16)17)4-11(15)8(7)2/h4-5,8,11-12H,3,6H2,1-2H3,(H,16,17)/t8-,11-,12+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.289 g/mol  logS: -2.46656  SlogP: 1.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321672  Sterimol/B1: 2.05751  Sterimol/B2: 3.72133  Sterimol/B3: 3.96471
  Sterimol/B4: 7.89624  Sterimol/L: 11.3764 
 
 Surface and Volume Properties
  Accessible surface: 444.024  Positive charged surface: 273.563  Negative charged surface: 170.462  Volume: 243.75
  Hydrophobic surface: 235.264  Hydrophilic surface: 208.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02439383
NCID-ZINC05086386