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PUBCHEM-ZINC05751038

 MMsINC code: MMs03370556
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(C(=C)C1=O)C(C1CCC(O)C(O)C1(C2)C)=C
InChI:   InChI=1/C15H20O4/c1-7-9-4-5-10(16)13(17)15(9,3)6-11-12(7)8(2)14(18)19-11/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=169.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.76161  SlogP: 1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414879  Sterimol/B1: 2.5101  Sterimol/B2: 3.66832  Sterimol/B3: 4.424
  Sterimol/B4: 6.52577  Sterimol/L: 10.7169 
 
 Surface and Volume Properties
  Accessible surface: 421.3  Positive charged surface: 292.847  Negative charged surface: 128.454  Volume: 248.75
  Hydrophobic surface: 253.3  Hydrophilic surface: 168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.