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PUBCHEM-ZINC06247500

 MMsINC code: MMs03637165
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O4/c1-24(2)17-10-8-16(9-11-17)22(25-14-6-5-7-20(25)23(26)27)19-15-18(28-3)12-13-21(19)29-4/h8-13,15,20,22H,5-7,14H2,1-4H3,(H,26,27)/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.80239  SlogP: 3.8938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323879  Sterimol/B1: 4.57698  Sterimol/B2: 4.99375  Sterimol/B3: 6.58013
  Sterimol/B4: 7.69184  Sterimol/L: 14.5342 
 
 Surface and Volume Properties
  Accessible surface: 662.025  Positive charged surface: 541.691  Negative charged surface: 120.334  Volume: 393.75
  Hydrophobic surface: 594.71  Hydrophilic surface: 67.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03637166
PUBCHEM-ZINC06247500