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NCID-ZINC05086387

 MMsINC code: MMs02439384
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+/m1/s1

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Potential Energy
Epot(MMFF94)=77.0193 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: 0.256228  Sterimol/B1: 2.56021  Sterimol/B2: 4.67872  Sterimol/B3: 5.11593
  Sterimol/B4: 5.80946  Sterimol/L: 11.2206 
 
 Surface and Volume Properties
  Accessible surface: 445.403  Positive charged surface: 279.246  Negative charged surface: 166.157  Volume: 242.75
  Hydrophobic surface: 237.979  Hydrophilic surface: 207.424
 
 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


MMs02439385
NCID-ZINC05086387