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IBS-ZINC02122112

 MMsINC code: MMs01790432
Type: Neutral
Formula: C22H23NO4
SMILES:   O1C(CN(CC1C)CC1=CC(Oc2c1cc(O)c(c2)-c1ccccc1)=O)C
InChI:   InChI=1/C22H23NO4/c1-14-11-23(12-15(2)26-14)13-17-8-22(25)27-21-10-18(20(24)9-19(17)21)16-6-4-3-5-7-16/h3-10,14-15,24H,11-13H2,1-2H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.68881  SlogP: 3.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115436  Sterimol/B1: 2.1451  Sterimol/B2: 3.61068  Sterimol/B3: 4.67249
  Sterimol/B4: 9.34772  Sterimol/L: 16.7658 
 
 Surface and Volume Properties
  Accessible surface: 614.142  Positive charged surface: 393.458  Negative charged surface: 216.128  Volume: 353.875
  Hydrophobic surface: 453.105  Hydrophilic surface: 161.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01790433
IBS-ZINC02122112