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CHEMDIV-ZINC06811636

 MMsINC code: MMs01039365
Type: Neutral
Formula: C28H41NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCCC1)c1ccccc1)CCC(C)C
InChI:   InChI=1/C28H41NO2/c1-4-31-26-16-14-25(15-17-26)28(30,19-18-23(2)3)27(24-12-8-7-9-13-24)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.641 g/mol  logS: -6.16587  SlogP: 6.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192059  Sterimol/B1: 2.2062  Sterimol/B2: 3.58488  Sterimol/B3: 6.71823
  Sterimol/B4: 11.2758  Sterimol/L: 16.6215 
 
 Surface and Volume Properties
  Accessible surface: 733.204  Positive charged surface: 545.366  Negative charged surface: 187.838  Volume: 460.25
  Hydrophobic surface: 647.793  Hydrophilic surface: 85.411
 
 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


MMs01039366
CHEMDIV-ZINC06811636