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NCID-ZINC01643435

 MMsINC code: MMs02284907
Type: Ionized
Formula: C32H36NO3+
SMILES:   O(Cc1ccccc1)c1cc(ccc1OCc1ccccc1)C(O)C([NH2+]C(C)c1ccccc1)CC
InChI:   InChI=1/C32H35NO3/c1-3-29(33-24(2)27-17-11-6-12-18-27)32(34)28-19-20-30(35-22-25-13-7-4-8-14-25)31(21-28)36-23-26-15-9-5-10-16-26/h4-21,24,29,32-34H,3,22-23H2,1-2H3/p+1/t24-,29+,32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.644 g/mol  logS: -7.1591  SlogP: 6.705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797582  Sterimol/B1: 2.12766  Sterimol/B2: 3.17999  Sterimol/B3: 7.59757
  Sterimol/B4: 8.48708  Sterimol/L: 21.5865 
 
 Surface and Volume Properties
  Accessible surface: 827.954  Positive charged surface: 526.623  Negative charged surface: 301.331  Volume: 513.875
  Hydrophobic surface: 738.938  Hydrophilic surface: 89.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02284906
NCID-ZINC01643435