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AURORAFEINCHEMIE-ZINC06779974

 MMsINC code: MMs00481622
Type: Neutral
Formula: C22H30O6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C(=O)CCC(O)CC(=O)CC3
InChI:   InChI=1/C22H30O6/c1-21-8-6-16-18(4-2-14(23)11-15(24)3-5-19(16)25)22(21,27)9-7-17(21)13-10-20(26)28-12-13/h10,15-18,24,27H,2-9,11-12H2,1H3/t15-,16+,17-,18-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.476 g/mol  logS: -2.09087  SlogP: 2.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116073  Sterimol/B1: 2.92927  Sterimol/B2: 4.40387  Sterimol/B3: 5.04228
  Sterimol/B4: 5.23068  Sterimol/L: 16.0509 
 
 Surface and Volume Properties
  Accessible surface: 565.383  Positive charged surface: 366.301  Negative charged surface: 199.082  Volume: 364.25
  Hydrophobic surface: 351.186  Hydrophilic surface: 214.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.