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CHEMDIV-ZINC06732832

 MMsINC code: MMs01004345
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(CC(O)CNc1ccc(OCC)cc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O5/c1-5-29-19-9-7-17(8-10-19)25-14-18(27)15-31-20-11-12-22-21(13-20)23(16(3)26(22)4)24(28)30-6-2/h7-13,18,25,27H,5-6,14-15H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.40735  SlogP: 4.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123061  Sterimol/B1: 2.97828  Sterimol/B2: 3.90051  Sterimol/B3: 4.82507
  Sterimol/B4: 7.21117  Sterimol/L: 23.2051 
 
 Surface and Volume Properties
  Accessible surface: 807.064  Positive charged surface: 540.174  Negative charged surface: 261.185  Volume: 423.625
  Hydrophobic surface: 648.196  Hydrophilic surface: 158.868
 
 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.