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IBS-ZINC04029530

 MMsINC code: MMs01875990
Type: Neutral
Formula: C22H25NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(OC(=O)C)c1ccccc1)c2OC
InChI:   InChI=1/C22H25NO5/c1-14(24)28-18(15-7-5-4-6-8-15)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h4-8,11,17-18H,9-10,12-13H2,1-3H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -3.83088  SlogP: 3.83837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348919  Sterimol/B1: 2.4216  Sterimol/B2: 5.04222  Sterimol/B3: 5.96793
  Sterimol/B4: 8.57617  Sterimol/L: 14.3669 
 
 Surface and Volume Properties
  Accessible surface: 597.087  Positive charged surface: 432.093  Negative charged surface: 164.994  Volume: 364.25
  Hydrophobic surface: 521.852  Hydrophilic surface: 75.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01875991
IBS-ZINC04029530