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NCID-ZINC05641786

 MMsINC code: MMs02482502
Type: Neutral
Formula: C22H32O7
SMILES:   O1CC12C1OC3C=C(CCC3(COC(=O)C)C2(C)C(O)C1OC1OCCCC1)C
InChI:   InChI=1/C22H32O7/c1-13-7-8-21(11-26-14(2)23)15(10-13)28-19-17(29-16-6-4-5-9-25-16)18(24)20(21,3)22(19)12-27-22/h10,15-19,24H,4-9,11-12H2,1-3H3/t15-,16+,17-,18+,19-,20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.491 g/mol  logS: -3.06668  SlogP: 2.105  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137837  Sterimol/B1: 2.12419  Sterimol/B2: 4.00765  Sterimol/B3: 4.03233
  Sterimol/B4: 9.59373  Sterimol/L: 16.5122 
 
 Surface and Volume Properties
  Accessible surface: 613.93  Positive charged surface: 436.614  Negative charged surface: 177.316  Volume: 380.375
  Hydrophobic surface: 503.889  Hydrophilic surface: 110.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.