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NCID-ZINC04963826

 MMsINC code: MMs02420471
Type: Neutral
Formula: C28H27NO4
SMILES:   O1c2cc(ccc2OC1)\C=C(\C(=O)c1ccc(OCCN2CCCC2)cc1)/c1ccccc1
InChI:   InChI=1/C28H27NO4/c30-28(23-9-11-24(12-10-23)31-17-16-29-14-4-5-15-29)25(22-6-2-1-3-7-22)18-21-8-13-26-27(19-21)33-20-32-26/h1-3,6-13,18-19H,4-5,14-17,20H2/b25-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.527 g/mol  logS: -6.19675  SlogP: 5.3134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0807004  Sterimol/B1: 2.54314  Sterimol/B2: 3.39173  Sterimol/B3: 5.26929
  Sterimol/B4: 12.5436  Sterimol/L: 17.3272 
 
 Surface and Volume Properties
  Accessible surface: 758.278  Positive charged surface: 512.621  Negative charged surface: 245.657  Volume: 432.75
  Hydrophobic surface: 678.266  Hydrophilic surface: 80.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02420472
NCID-ZINC04963826