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CHEMDIV-ZINC06940621

 MMsINC code: MMs01066020
Type: Neutral
Formula: C22H28N2O5
SMILES:   O1c2c(c3c(oc(C(=O)NCCCN4CCCC4=O)c3C)cc2)C(O)CC1(C)C
InChI:   InChI=1/C22H28N2O5/c1-13-18-15(7-8-16-19(18)14(25)12-22(2,3)29-16)28-20(13)21(27)23-9-5-11-24-10-4-6-17(24)26/h7-8,14,25H,4-6,9-12H2,1-3H3,(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.61704  SlogP: 3.17352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267082  Sterimol/B1: 2.0779  Sterimol/B2: 3.35016  Sterimol/B3: 4.09995
  Sterimol/B4: 7.55373  Sterimol/L: 21.3423 
 
 Surface and Volume Properties
  Accessible surface: 686.966  Positive charged surface: 490.396  Negative charged surface: 191.478  Volume: 383.25
  Hydrophobic surface: 529.274  Hydrophilic surface: 157.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.