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CHEMDIV-ZINC06811668

 MMsINC code: MMs01039430
Type: Ionized
Formula: C27H40NO2+
SMILES:   O(CC)c1ccc(cc1)C(O)(C(C[NH+]1CCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C27H39NO2/c1-3-5-6-10-19-27(29,24-15-17-25(18-16-24)30-4-2)26(22-28-20-11-12-21-28)23-13-8-7-9-14-23/h7-9,13-18,26,29H,3-6,10-12,19-22H2,1-2H3/p+1/t26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.622 g/mol  logS: -6.25316  SlogP: 5.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10266  Sterimol/B1: 4.04501  Sterimol/B2: 4.27787  Sterimol/B3: 4.30123
  Sterimol/B4: 9.90404  Sterimol/L: 18.4302 
 
 Surface and Volume Properties
  Accessible surface: 765.41  Positive charged surface: 589.119  Negative charged surface: 176.291  Volume: 458
  Hydrophobic surface: 681.206  Hydrophilic surface: 84.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01039429
CHEMDIV-ZINC06811668