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PUBCHEM-ZINC05767500

 MMsINC code: MMs03380235
Type: Neutral
Formula: C15H20O4
SMILES:   O1CC12C1OC3C=C(C)C(=O)CC3(C)C2(C)C(O)C1
InChI:   InChI=1/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.76265  SlogP: 1.2191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283842  Sterimol/B1: 3.75015  Sterimol/B2: 3.81641  Sterimol/B3: 4.32444
  Sterimol/B4: 4.45876  Sterimol/L: 11.3822 
 
 Surface and Volume Properties
  Accessible surface: 431.766  Positive charged surface: 271.658  Negative charged surface: 160.108  Volume: 250.625
  Hydrophobic surface: 291.676  Hydrophilic surface: 140.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.