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CHEMDIV-ZINC06732823

 MMsINC code: MMs01004329
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(CC(O)CNC1CCCCC1C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H34N2O4/c1-5-28-23(27)22-16(3)25(4)21-11-10-18(12-19(21)22)29-14-17(26)13-24-20-9-7-6-8-15(20)2/h10-12,15,17,20,24,26H,5-9,13-14H2,1-4H3/t15-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.87881  SlogP: 3.93062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413081  Sterimol/B1: 2.45431  Sterimol/B2: 3.13769  Sterimol/B3: 5.46238
  Sterimol/B4: 9.95769  Sterimol/L: 20.4044 
 
 Surface and Volume Properties
  Accessible surface: 756.144  Positive charged surface: 544.561  Negative charged surface: 206.901  Volume: 411.375
  Hydrophobic surface: 617.083  Hydrophilic surface: 139.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01004330
CHEMDIV-ZINC06732823