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ENAMINE-ZINC02661182

 MMsINC code: MMs01282294
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)C(=O)c1[nH]c(C)c(C(=O)C
)c1C
InChI:   InChI=1/C25H22N2O4/c1-14-21(16(3)28)15(2)27-22(14)25(30)31-24(17-9-5-4-6-10-17)23(29)19-13-26-20-12-8-7-11-18(19)20/h4-13,24,26-27H,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.30593  SlogP: 5.19194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111349  Sterimol/B1: 2.08895  Sterimol/B2: 5.53419  Sterimol/B3: 6.5863
  Sterimol/B4: 6.87195  Sterimol/L: 18.5932 
 
 Surface and Volume Properties
  Accessible surface: 705.468  Positive charged surface: 382.419  Negative charged surface: 317.556  Volume: 397.75
  Hydrophobic surface: 554.132  Hydrophilic surface: 151.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.