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PUBCHEM-ZINC06030668

 MMsINC code: MMs03503171
Type: Neutral
Formula: C15H20O3
SMILES:   O=C1C23C(CCC2(C=C(C(O)=O)C3C)C)C(C1)C
InChI:   InChI=1/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9-,11+,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=196.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.88522  SlogP: 2.6587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230142  Sterimol/B1: 2.79207  Sterimol/B2: 2.98897  Sterimol/B3: 4.45746
  Sterimol/B4: 6.27615  Sterimol/L: 11.5173 
 
 Surface and Volume Properties
  Accessible surface: 424.382  Positive charged surface: 279.556  Negative charged surface: 144.826  Volume: 241.25
  Hydrophobic surface: 254.479  Hydrophilic surface: 169.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03503172
PUBCHEM-ZINC06030668