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CHEMDIV-ZINC06732821

 MMsINC code: MMs01004325
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)=92.9382 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: 0.0237777  Sterimol/B1: 2.43653  Sterimol/B2: 2.55282  Sterimol/B3: 4.64714
  Sterimol/B4: 10.0356  Sterimol/L: 20.533 
 
 Surface and Volume Properties
  Accessible surface: 754.912  Positive charged surface: 538.439  Negative charged surface: 211.792  Volume: 413.25
  Hydrophobic surface: 615.979  Hydrophilic surface: 138.933
 
 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


MMs01004326
CHEMDIV-ZINC06732821