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IBS-ZINC03881936

 MMsINC code: MMs01871518
Type: Neutral
Formula: C23H34O6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(O)CC1(O)CC3)CO
InChI:   InChI=1/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17+,18+,20+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.519 g/mol  logS: -2.71567  SlogP: 1.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202825  Sterimol/B1: 2.51353  Sterimol/B2: 4.02987  Sterimol/B3: 5.39142
  Sterimol/B4: 5.92814  Sterimol/L: 15.2973 
 
 Surface and Volume Properties
  Accessible surface: 566.335  Positive charged surface: 415.078  Negative charged surface: 151.257  Volume: 380
  Hydrophobic surface: 331.171  Hydrophilic surface: 235.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.