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CHEMDIV-ZINC06811671

 MMsINC code: MMs01039435
Type: Neutral
Formula: C27H31NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO2/c1-2-30-25-17-15-24(16-18-25)27(29,23-13-7-4-8-14-23)26(21-28-19-9-10-20-28)22-11-5-3-6-12-22/h3-8,11-18,26,29H,2,9-10,19-21H2,1H3/t26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.55 g/mol  logS: -5.45559  SlogP: 5.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157932  Sterimol/B1: 2.878  Sterimol/B2: 5.17284  Sterimol/B3: 5.5955
  Sterimol/B4: 8.82136  Sterimol/L: 17.1814 
 
 Surface and Volume Properties
  Accessible surface: 680.742  Positive charged surface: 469.112  Negative charged surface: 211.63  Volume: 417.25
  Hydrophobic surface: 634.152  Hydrophilic surface: 46.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01039436
CHEMDIV-ZINC06811671