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MICROSOURCE-ZINC03983990

MMsINC code: MMs02189654

Type: Neutral
Formula: C22H26O5
SMILES:   O(C(=O)CCC(O)=O)c1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17+,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.445 g/mol  logS: -4.58037  SlogP: 3.88197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798064  Sterimol/B1: 3.89088  Sterimol/B2: 3.95615  Sterimol/B3: 4.91791
  Sterimol/B4: 4.99853  Sterimol/L: 18.352 
 
 Surface and Volume Properties
  Accessible surface: 605.823  Positive charged surface: 391.718  Negative charged surface: 214.104  Volume: 350.5
  Hydrophobic surface: 419.531  Hydrophilic surface: 186.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02189655
MICROSOURCE-ZINC03983990