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IBS-ZINC04144545

 MMsINC code: MMs01881803
Type: Neutral
Formula: C25H25NO4
SMILES:   O1CCN(CC1)Cc1cc(ccc1OC)\C=C\C(=O)c1ccc2c(cccc2)c1O
InChI:   InChI=1/C25H25NO4/c1-29-24-11-7-18(16-20(24)17-26-12-14-30-15-13-26)6-10-23(27)22-9-8-19-4-2-3-5-21(19)25(22)28/h2-11,16,28H,12-15,17H2,1H3/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -5.69275  SlogP: 4.5487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.030891  Sterimol/B1: 2.01499  Sterimol/B2: 3.48334  Sterimol/B3: 3.99235
  Sterimol/B4: 8.29424  Sterimol/L: 21.2864 
 
 Surface and Volume Properties
  Accessible surface: 711.058  Positive charged surface: 484.726  Negative charged surface: 214.685  Volume: 394.125
  Hydrophobic surface: 623.748  Hydrophilic surface: 87.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01881804
IBS-ZINC04144545