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PUBCHEM-ZINC06193522

 MMsINC code: MMs03593997
Type: Ionized
Formula: C27H35N2O6+
SMILES:   O(CC)c1cc(ccc1O)C1N(CC[NH+](CC)CC)C(=O)C(O)=C1C(=O)c1cc(C)c(
OC)cc1
InChI:   InChI=1/C27H34N2O6/c1-6-28(7-2)13-14-29-24(18-9-11-20(30)22(16-18)35-8-3)23(26(32)27(29)33)25(31)19-10-12-21(34-5)17(4)15-19/h9-12,15-16,24,30,32H,6-8,13-14H2,1-5H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.585 g/mol  logS: -4.61701  SlogP: 2.70642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283338  Sterimol/B1: 3.04955  Sterimol/B2: 4.45434  Sterimol/B3: 7.87893
  Sterimol/B4: 7.98099  Sterimol/L: 16.6352 
 
 Surface and Volume Properties
  Accessible surface: 786.032  Positive charged surface: 554.553  Negative charged surface: 231.478  Volume: 481
  Hydrophobic surface: 557.855  Hydrophilic surface: 228.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03593991
PUBCHEM-ZINC06193522