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NCID-ZINC01650233

 MMsINC code: MMs02289977
Type: Neutral
Formula: C26H30O8
SMILES:   O1C(=Cc2c(C1=O)c(Oc1c(CCCCC)c(C(O)=O)c(O)cc1O)cc(O)c2)CCCCC
InChI:   InChI=1/C26H30O8/c1-3-5-7-9-17-12-15-11-16(27)13-21(22(15)26(32)33-17)34-24-18(10-8-6-4-2)23(25(30)31)19(28)14-20(24)29/h11-14,27-29H,3-10H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.518 g/mol  logS: -7.42299  SlogP: 6.11817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104775  Sterimol/B1: 3.02203  Sterimol/B2: 6.20591  Sterimol/B3: 6.55126
  Sterimol/B4: 6.79753  Sterimol/L: 19.6129 
 
 Surface and Volume Properties
  Accessible surface: 767.279  Positive charged surface: 507.858  Negative charged surface: 259.421  Volume: 444
  Hydrophobic surface: 457.145  Hydrophilic surface: 310.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02289978
NCID-ZINC01650233