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IBS-ZINC02150252

 MMsINC code: MMs01795778
Type: Ionized
Formula: C26H29O5-
SMILES:   O1c2c(ccc(OCc3c(C)c(C)c(C)c(C)c3C)c2C)C(C)=C(CCC(=O)[O-])C1=
O
InChI:   InChI=1/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-8-20-18(6)21(9-11-24(27)28)26(29)31-25(20)19(23)7/h8,10H,9,11-12H2,1-7H3,(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.513 g/mol  logS: -7.47947  SlogP: 4.60512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668149  Sterimol/B1: 3.91559  Sterimol/B2: 4.39112  Sterimol/B3: 4.8554
  Sterimol/B4: 5.09853  Sterimol/L: 21.149 
 
 Surface and Volume Properties
  Accessible surface: 719.168  Positive charged surface: 430.831  Negative charged surface: 288.336  Volume: 424.375
  Hydrophobic surface: 569.478  Hydrophilic surface: 149.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01795777
IBS-ZINC02150252