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NCID-ZINC06004066

 MMsINC code: MMs02515230
Type: Neutral
Formula: C23H27NO6
SMILES:   O1c2c(cc3OCOc3c2)C(C(C)C1N1CCCC1)c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C23H27NO6/c1-13-21(14-8-19(26-2)22(25)20(9-14)27-3)15-10-17-18(29-12-28-17)11-16(15)30-23(13)24-6-4-5-7-24/h8-11,13,21,23,25H,4-7,12H2,1-3H3/t13-,21+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -3.69004  SlogP: 3.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397538  Sterimol/B1: 2.34772  Sterimol/B2: 5.48617  Sterimol/B3: 8.39348
  Sterimol/B4: 9.02461  Sterimol/L: 13.9706 
 
 Surface and Volume Properties
  Accessible surface: 657.154  Positive charged surface: 518.565  Negative charged surface: 138.589  Volume: 386
  Hydrophobic surface: 517.657  Hydrophilic surface: 139.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.