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PUBCHEM-ZINC06170090

 MMsINC code: MMs03578417
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(C)c1cc(ccc1O)CN1CCC(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)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -3.60226  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141778  Sterimol/B1: 2.561  Sterimol/B2: 3.91819  Sterimol/B3: 6.10994
  Sterimol/B4: 8.29394  Sterimol/L: 18.4326 
 
 Surface and Volume Properties
  Accessible surface: 722.619  Positive charged surface: 524.866  Negative charged surface: 197.753  Volume: 403.25
  Hydrophobic surface: 605.799  Hydrophilic surface: 116.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03578418
PUBCHEM-ZINC06170090