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CHEMBRIDGE-ZINC02891970

 MMsINC code: MMs00736927
Type: Ionized
Formula: C30H31FNO3+
SMILES:   Fc1ccc(cc1)C=1C(=O)c2c(OC=1C)c(C([NH+]1CCCCC1)c1ccccc1)c(O)c
(c2)CC
InChI:   InChI=1/C30H30FNO3/c1-3-20-18-24-29(34)25(21-12-14-23(31)15-13-21)19(2)35-30(24)26(28(20)33)27(22-10-6-4-7-11-22)32-16-8-5-9-17-32/h4,6-7,10-15,18,27,33H,3,5,8-9,16-17H2,1-2H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.58 g/mol  logS: -7.54327  SlogP: 5.35367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.327119  Sterimol/B1: 2.50956  Sterimol/B2: 3.67171  Sterimol/B3: 8.22565
  Sterimol/B4: 11.4573  Sterimol/L: 17.0041 
 
 Surface and Volume Properties
  Accessible surface: 741.323  Positive charged surface: 473.011  Negative charged surface: 268.312  Volume: 469
  Hydrophobic surface: 660.608  Hydrophilic surface: 80.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00736926
CHEMBRIDGE-ZINC02891970