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PUBCHEM-ZINC06170091

 MMsINC code: MMs03578420
Type: Ionized
Formula: C23H29N2O5+
SMILES:   O(C)c1cc(ccc1O)C[NH+]1CCC(CC1)C(=O)NC(C(OC)=O)c1ccccc1
InChI:   InChI=1/C23H28N2O5/c1-29-20-14-16(8-9-19(20)26)15-25-12-10-18(11-13-25)22(27)24-21(23(28)30-2)17-6-4-3-5-7-17/h3-9,14,18,21,26H,10-13,15H2,1-2H3,(H,24,27)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.494 g/mol  logS: -3.57787  SlogP: 1.5881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11693  Sterimol/B1: 3.5541  Sterimol/B2: 3.85103  Sterimol/B3: 5.71223
  Sterimol/B4: 7.30789  Sterimol/L: 18.2623 
 
 Surface and Volume Properties
  Accessible surface: 730.339  Positive charged surface: 534.741  Negative charged surface: 195.598  Volume: 409.75
  Hydrophobic surface: 607.169  Hydrophilic surface: 123.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs03578419
PUBCHEM-ZINC06170091