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CHEMDIV-ZINC02292969

 MMsINC code: MMs00873188
Type: Neutral
Formula: C26H25NO4
SMILES:   o1cccc1C(CCN(C(=O)c1occc1)Cc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C26H25NO4/c1-29-22-13-11-20(12-14-22)19-27(26(28)25-10-6-18-31-25)16-15-23(24-9-5-17-30-24)21-7-3-2-4-8-21/h2-14,17-18,23H,15-16,19H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.42004  SlogP: 6.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175496  Sterimol/B1: 4.31568  Sterimol/B2: 4.35379  Sterimol/B3: 6.0199
  Sterimol/B4: 8.49723  Sterimol/L: 17.9614 
 
 Surface and Volume Properties
  Accessible surface: 685.078  Positive charged surface: 411.113  Negative charged surface: 273.964  Volume: 411.25
  Hydrophobic surface: 644.5  Hydrophilic surface: 40.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.