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IBS-ZINC02133966

 MMsINC code: MMs01793562
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)c1c3cc(OC)ccc3[nH]c1)c2OC
InChI:   InChI=1/C21H22N2O4/c1-23-7-6-12-8-17-20(27-11-26-17)21(25-3)18(12)19(23)15-10-22-16-5-4-13(24-2)9-14(15)16/h4-5,8-10,19,22H,6-7,11H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.55386  SlogP: 3.58657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.470821  Sterimol/B1: 2.11575  Sterimol/B2: 4.6333  Sterimol/B3: 5.26515
  Sterimol/B4: 9.25158  Sterimol/L: 13.151 
 
 Surface and Volume Properties
  Accessible surface: 581.976  Positive charged surface: 464.266  Negative charged surface: 116.898  Volume: 345.125
  Hydrophobic surface: 486.419  Hydrophilic surface: 95.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01793563
IBS-ZINC02133966