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IBS-ZINC04029333

 MMsINC code: MMs01875878
Type: Neutral
Formula: C20H23NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)c1ccccc1)c2OC
InChI:   InChI=1/C20H23NO4/c1-21-9-8-14-10-17-19(25-12-24-17)20(23-2)18(14)15(21)11-16(22)13-6-4-3-5-7-13/h3-7,10,15-16,22H,8-9,11-12H2,1-2H3/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.21281  SlogP: 3.26757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211597  Sterimol/B1: 2.3541  Sterimol/B2: 4.26636  Sterimol/B3: 4.28523
  Sterimol/B4: 9.08576  Sterimol/L: 13.7605 
 
 Surface and Volume Properties
  Accessible surface: 556.072  Positive charged surface: 414.767  Negative charged surface: 141.305  Volume: 329.375
  Hydrophobic surface: 488.591  Hydrophilic surface: 67.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01875879
IBS-ZINC04029333