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CHEMBLOCK-ZINC01240288

 MMsINC code: MMs00517970
Type: Ionized
Formula: C23H26NO4+
SMILES:   O1CC[NH+](CC1)C(c1c2c(ccc1O)cccc2)c1ccc(OC)cc1OC
InChI:   InChI=1/C23H25NO4/c1-26-17-8-9-19(21(15-17)27-2)23(24-11-13-28-14-12-24)22-18-6-4-3-5-16(18)7-10-20(22)25/h3-10,15,23,25H,11-14H2,1-2H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.464 g/mol  logS: -4.90801  SlogP: 2.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438731  Sterimol/B1: 2.5377  Sterimol/B2: 4.88442  Sterimol/B3: 7.84553
  Sterimol/B4: 8.31012  Sterimol/L: 13.4323 
 
 Surface and Volume Properties
  Accessible surface: 631.658  Positive charged surface: 473.704  Negative charged surface: 149.83  Volume: 377.5
  Hydrophobic surface: 574.299  Hydrophilic surface: 57.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00517969
CHEMBLOCK-ZINC01240288