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NCID-ZINC05765564

 MMsINC code: MMs02496510
Type: Neutral
Formula: C28H29NO3
SMILES:   O1c2c(C=C(C1c1ccc(OCCN3CCCCC3)cc1)c1ccc(O)cc1)cccc2
InChI:   InChI=1/C28H29NO3/c30-24-12-8-21(9-13-24)26-20-23-6-2-3-7-27(23)32-28(26)22-10-14-25(15-11-22)31-19-18-29-16-4-1-5-17-29/h2-3,6-15,20,28,30H,1,4-5,16-19H2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -5.94934  SlogP: 6.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062349  Sterimol/B1: 2.57878  Sterimol/B2: 2.97852  Sterimol/B3: 4.5926
  Sterimol/B4: 11.3828  Sterimol/L: 18.6803 
 
 Surface and Volume Properties
  Accessible surface: 745.063  Positive charged surface: 506.243  Negative charged surface: 238.82  Volume: 430.125
  Hydrophobic surface: 673.177  Hydrophilic surface: 71.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02496511
NCID-ZINC05765564