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PUBCHEM-ZINC02674127

 MMsINC code: MMs02908995
Type: Neutral
Formula: C21H18N2O5
SMILES:   OC(=O)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)CCC(O)=O
InChI:   InChI=1/C21H18N2O5/c24-19(25)11-10-17(21(27)28)23-20(26)15-12-18(13-6-2-1-3-7-13)22-16-9-5-4-8-14(15)16/h1-9,12,17H,10-11H2,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.384 g/mol  logS: -4.5901  SlogP: 2.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100649  Sterimol/B1: 2.50196  Sterimol/B2: 3.86822  Sterimol/B3: 4.89405
  Sterimol/B4: 11.4008  Sterimol/L: 14.2364 
 
 Surface and Volume Properties
  Accessible surface: 643.515  Positive charged surface: 339.661  Negative charged surface: 292.782  Volume: 346.125
  Hydrophobic surface: 415.76  Hydrophilic surface: 227.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02908996
PUBCHEM-ZINC02674127