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IBS-ZINC02094130

 MMsINC code: MMs01783050
Type: Neutral
Formula: C25H28O5
SMILES:   O1c2c(ccc(OCc3ccc(cc3)C(C)(C)C)c2C)C(C)=C(CC(OC)=O)C1=O
InChI:   InChI=1/C25H28O5/c1-15-19-11-12-21(29-14-17-7-9-18(10-8-17)25(3,4)5)16(2)23(19)30-24(27)20(15)13-22(26)28-6/h7-12H,13-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -7.39941  SlogP: 5.39352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0417571  Sterimol/B1: 2.27023  Sterimol/B2: 3.14648  Sterimol/B3: 4.33056
  Sterimol/B4: 6.60508  Sterimol/L: 22.5177 
 
 Surface and Volume Properties
  Accessible surface: 718.265  Positive charged surface: 479.286  Negative charged surface: 238.978  Volume: 405.125
  Hydrophobic surface: 580.986  Hydrophilic surface: 137.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.