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CHEMDIV-ZINC06940731

 MMsINC code: MMs01066057
Type: Neutral
Formula: C23H30N2O5
SMILES:   O1c2c(c3c(oc(C(=O)NCCN4CCOCC4)c3C)cc2)C(O)CC12CCCC2
InChI:   InChI=1/C23H30N2O5/c1-15-19-17(29-21(15)22(27)24-8-9-25-10-12-28-13-11-25)4-5-18-20(19)16(26)14-23(30-18)6-2-3-7-23/h4-5,16,26H,2-3,6-14H2,1H3,(H,24,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -4.60703  SlogP: 3.02742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269415  Sterimol/B1: 2.23768  Sterimol/B2: 3.57563  Sterimol/B3: 3.8082
  Sterimol/B4: 7.20425  Sterimol/L: 21.8369 
 
 Surface and Volume Properties
  Accessible surface: 692.197  Positive charged surface: 540.978  Negative charged surface: 146.235  Volume: 394.5
  Hydrophobic surface: 595.808  Hydrophilic surface: 96.389
 
 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


MMs01066058
CHEMDIV-ZINC06940731