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AURORAFEINCHEMIE-ZINC04731128

 MMsINC code: MMs00470654
Type: Neutral
Formula: C23H32O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)C=O
InChI:   InChI=1/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15-,16-,17+,18-,19-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -3.22323  SlogP: 2.7833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189721  Sterimol/B1: 2.48905  Sterimol/B2: 3.74471  Sterimol/B3: 6.02568
  Sterimol/B4: 7.02879  Sterimol/L: 14.8083 
 
 Surface and Volume Properties
  Accessible surface: 556.116  Positive charged surface: 391.16  Negative charged surface: 164.956  Volume: 369.25
  Hydrophobic surface: 358.5  Hydrophilic surface: 197.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.