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PUBCHEM-ZINC05561578

 MMsINC code: MMs03307498
Type: Neutral
Formula: C28H31NO3
SMILES:   o1c2c(ccc(OC)c2)c(c1-c1ccccc1)-c1ccc(OCCCN(CC)CC)cc1
InChI:   InChI=1/C28H31NO3/c1-4-29(5-2)18-9-19-31-23-14-12-21(13-15-23)27-25-17-16-24(30-3)20-26(25)32-28(27)22-10-7-6-8-11-22/h6-8,10-17,20H,4-5,9,18-19H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.56 g/mol  logS: -8.50661  SlogP: 6.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494356  Sterimol/B1: 2.33796  Sterimol/B2: 6.38197  Sterimol/B3: 7.34085
  Sterimol/B4: 7.55365  Sterimol/L: 20.2368 
 
 Surface and Volume Properties
  Accessible surface: 789.674  Positive charged surface: 548.284  Negative charged surface: 237.103  Volume: 444.5
  Hydrophobic surface: 718.163  Hydrophilic surface: 71.511
 
 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


MMs03307499
PUBCHEM-ZINC05561578