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IBS-ZINC02094129

 MMsINC code: MMs01783049
Type: Ionized
Formula: C25H27O5-
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C(C)(C)C)c2C)C(C)=C(CCC(=O)[O-])C1=O
InChI:   InChI=1/C25H28O5/c1-15-19-10-12-21(29-14-17-6-8-18(9-7-17)25(3,4)5)16(2)23(19)30-24(28)20(15)11-13-22(26)27/h6-10,12H,11,13-14H2,1-5H3,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.486 g/mol  logS: -7.12945  SlogP: 4.36052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257819  Sterimol/B1: 2.2272  Sterimol/B2: 3.47444  Sterimol/B3: 3.54675
  Sterimol/B4: 6.52503  Sterimol/L: 22.379 
 
 Surface and Volume Properties
  Accessible surface: 708.408  Positive charged surface: 429.35  Negative charged surface: 279.059  Volume: 404.625
  Hydrophobic surface: 514.37  Hydrophilic surface: 194.038
 
 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:


MMs01783048
IBS-ZINC02094129