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CHEMSTAR-ZINC00689672

 MMsINC code: MMs01076228
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)Cc1cc(OC)c(OC)cc1C3
InChI:   InChI=1/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.59349  SlogP: 3.73834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392469  Sterimol/B1: 2.44231  Sterimol/B2: 4.19047  Sterimol/B3: 4.78802
  Sterimol/B4: 6.48565  Sterimol/L: 18.1238 
 
 Surface and Volume Properties
  Accessible surface: 619.235  Positive charged surface: 525.665  Negative charged surface: 93.5696  Volume: 347.125
  Hydrophobic surface: 578.204  Hydrophilic surface: 41.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01076229
CHEMSTAR-ZINC00689672