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OTAVA-ZINC00941672

 MMsINC code: MMs02556800
Type: Neutral
Formula: C25H20N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(OCC(=O)Nc2ccccc2)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C25H20N2O5/c28-22(26-18-11-5-2-6-12-18)16-32-25(31)21(15-17-9-3-1-4-10-17)27-23(29)19-13-7-8-14-20(19)24(27)30/h1-14,21H,15-16H2,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.444 g/mol  logS: -6.1687  SlogP: 3.07577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438842  Sterimol/B1: 2.60809  Sterimol/B2: 3.0915  Sterimol/B3: 4.46671
  Sterimol/B4: 9.36614  Sterimol/L: 19.9043 
 
 Surface and Volume Properties
  Accessible surface: 707.524  Positive charged surface: 384.898  Negative charged surface: 322.626  Volume: 399.5
  Hydrophobic surface: 582.538  Hydrophilic surface: 124.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.