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CHEMDIV-ZINC06727363

 MMsINC code: MMs01002505
Type: Ionized
Formula: C27H40NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCCC)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C27H39NO3/c1-3-5-6-10-17-27(29,24-13-15-25(16-14-24)31-4-2)26(23-11-8-7-9-12-23)22-28-18-20-30-21-19-28/h7-9,11-16,26,29H,3-6,10,17-22H2,1-2H3/p+1/t26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.621 g/mol  logS: -5.99226  SlogP: 4.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247179  Sterimol/B1: 2.5749  Sterimol/B2: 3.10659  Sterimol/B3: 7.86447
  Sterimol/B4: 10.222  Sterimol/L: 18.6818 
 
 Surface and Volume Properties
  Accessible surface: 773.109  Positive charged surface: 593.573  Negative charged surface: 179.535  Volume: 466.125
  Hydrophobic surface: 679.138  Hydrophilic surface: 93.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01002504
CHEMDIV-ZINC06727363