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PUBCHEM-ZINC06500206

 MMsINC code: MMs03769678
Type: Neutral
Formula: C22H32O5
SMILES:   O(C(=O)CCC(O)=O)C1CCC2C3C(C4C(=CC(O)CC4)CC3)CCC12C
InChI:   InChI=1/C22H32O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,14-19,23H,2-11H2,1H3,(H,24,25)/t14-,15-,16+,17+,18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -4.1052  SlogP: 3.6966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863215  Sterimol/B1: 2.35892  Sterimol/B2: 3.36925  Sterimol/B3: 5.70639
  Sterimol/B4: 6.10768  Sterimol/L: 19.2796 
 
 Surface and Volume Properties
  Accessible surface: 633.927  Positive charged surface: 460.097  Negative charged surface: 173.83  Volume: 368
  Hydrophobic surface: 429.09  Hydrophilic surface: 204.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03769679
PUBCHEM-ZINC06500206