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CHEMDIV-ZINC04584091

 MMsINC code: MMs00938501
Type: Neutral
Formula: C28H41NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C28H41NO2/c1-3-5-6-11-20-28(30,25-16-18-26(19-17-25)31-4-2)27(24-14-9-7-10-15-24)23-29-21-12-8-13-22-29/h7,9-10,14-19,27,30H,3-6,8,11-13,20-23H2,1-2H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.641 g/mol  logS: -6.47932  SlogP: 6.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192985  Sterimol/B1: 2.77083  Sterimol/B2: 2.80677  Sterimol/B3: 6.77956
  Sterimol/B4: 10.3325  Sterimol/L: 18.4807 
 
 Surface and Volume Properties
  Accessible surface: 740.868  Positive charged surface: 555.606  Negative charged surface: 185.261  Volume: 461.75
  Hydrophobic surface: 668.026  Hydrophilic surface: 72.842
 
 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: 0
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Ions/Tautomers related molecules


MMs00938502
CHEMDIV-ZINC04584091