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NCID-ZINC01620199

 MMsINC code: MMs02268459
Type: Neutral
Formula: C22H25NO6
SMILES:   O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC(=O)C)C=CC1=O
InChI:   InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-17(25)18(26-2)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.17839  SlogP: 2.58607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251558  Sterimol/B1: 2.19461  Sterimol/B2: 2.62708  Sterimol/B3: 7.07531
  Sterimol/B4: 7.3137  Sterimol/L: 15.6208 
 
 Surface and Volume Properties
  Accessible surface: 617.502  Positive charged surface: 470.759  Negative charged surface: 146.742  Volume: 374.5
  Hydrophobic surface: 509.036  Hydrophilic surface: 108.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.