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AURORAFEINCHEMIE-ZINC06183861

 MMsINC code: MMs00476777
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(C(C)C1=O)C(O)CC(C1C2C(=CC1O)C)=C
InChI:   InChI=1/C15H20O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8-14,16-17H,1,4H2,2-3H3/t8-,9+,10-,11+,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.25054  SlogP: 1.0381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245571  Sterimol/B1: 2.96435  Sterimol/B2: 4.34283  Sterimol/B3: 4.49317
  Sterimol/B4: 6.58911  Sterimol/L: 11.0418 
 
 Surface and Volume Properties
  Accessible surface: 448.991  Positive charged surface: 308.264  Negative charged surface: 140.726  Volume: 254.25
  Hydrophobic surface: 274.462  Hydrophilic surface: 174.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.