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IBS-ZINC04940038

 MMsINC code: MMs01908603
Type: Ionized
Formula: C25H18NO5-
SMILES:   O=C1C(C(=O)c2ccc(cc2)C)C(N(C1=O)c1cc(ccc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C25H19NO5/c1-15-10-12-17(13-11-15)22(27)20-21(16-6-3-2-4-7-16)26(24(29)23(20)28)19-9-5-8-18(14-19)25(30)31/h2-14,20-21H,1H3,(H,30,31)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.421 g/mol  logS: -6.28857  SlogP: 2.61012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189978  Sterimol/B1: 2.70203  Sterimol/B2: 3.75206  Sterimol/B3: 6.81315
  Sterimol/B4: 7.88718  Sterimol/L: 17.7669 
 
 Surface and Volume Properties
  Accessible surface: 648.853  Positive charged surface: 312.342  Negative charged surface: 336.511  Volume: 384.75
  Hydrophobic surface: 463.678  Hydrophilic surface: 185.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01908597
IBS-ZINC04940038