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IBS-ZINC02212374

 MMsINC code: MMs01804409
Type: Neutral
Formula: C23H24O5
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C(C)(C)C)c2)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C23H24O5/c1-14-18-10-9-17(11-20(18)28-22(26)19(14)12-21(24)25)27-13-15-5-7-16(8-6-15)23(2,3)4/h5-11H,12-13H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -6.82661  SlogP: 4.9967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358788  Sterimol/B1: 2.2725  Sterimol/B2: 3.47784  Sterimol/B3: 3.69817
  Sterimol/B4: 6.42782  Sterimol/L: 21.1763 
 
 Surface and Volume Properties
  Accessible surface: 661.294  Positive charged surface: 397.976  Negative charged surface: 263.318  Volume: 368.125
  Hydrophobic surface: 455.938  Hydrophilic surface: 205.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01804410
IBS-ZINC02212374