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CHEMDIV-ZINC06732831

 MMsINC code: MMs01004344
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(CC(O)CNc1ccc(OC)cc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H28N2O5/c1-5-29-23(27)22-15(2)25(3)21-11-10-19(12-20(21)22)30-14-17(26)13-24-16-6-8-18(28-4)9-7-16/h6-12,17,24,26H,5,13-14H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.08014  SlogP: 3.88302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188598  Sterimol/B1: 2.12214  Sterimol/B2: 2.42027  Sterimol/B3: 5.20822
  Sterimol/B4: 9.71696  Sterimol/L: 21.9785 
 
 Surface and Volume Properties
  Accessible surface: 760.13  Positive charged surface: 524.645  Negative charged surface: 229.785  Volume: 406.125
  Hydrophobic surface: 624.135  Hydrophilic surface: 135.995
 
 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.