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PUBCHEM-ZINC05572927

 MMsINC code: MMs03310706
Type: Neutral
Formula: C27H29NO3
SMILES:   o1c2c(ccc(OC)c2)c(c1-c1ccccc1)-c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C27H29NO3/c1-4-28(5-2)17-18-30-22-13-11-20(12-14-22)26-24-16-15-23(29-3)19-25(24)31-27(26)21-9-7-6-8-10-21/h6-16,19H,4-5,17-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -8.30484  SlogP: 6.496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501167  Sterimol/B1: 2.50096  Sterimol/B2: 4.25013  Sterimol/B3: 5.75228
  Sterimol/B4: 8.95324  Sterimol/L: 19.9883 
 
 Surface and Volume Properties
  Accessible surface: 748.796  Positive charged surface: 520.916  Negative charged surface: 223.391  Volume: 429.375
  Hydrophobic surface: 685.611  Hydrophilic surface: 63.185
 
 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


MMs03310707
PUBCHEM-ZINC05572927