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PUBCHEM-ZINC03906715

 MMsINC code: MMs03084115
Type: Neutral
Formula: C20H18N2O5
SMILES:   O1c2c(OCC1CNC(=O)Cc1c3c([nH]c1C(O)=O)cccc3)cccc2
InChI:   InChI=1/C20H18N2O5/c23-18(21-10-12-11-26-16-7-3-4-8-17(16)27-12)9-14-13-5-1-2-6-15(13)22-19(14)20(24)25/h1-8,12,22H,9-11H2,(H,21,23)(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.04864  SlogP: 2.36477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476226  Sterimol/B1: 2.37758  Sterimol/B2: 2.48444  Sterimol/B3: 4.75448
  Sterimol/B4: 8.4299  Sterimol/L: 18.7997 
 
 Surface and Volume Properties
  Accessible surface: 628.855  Positive charged surface: 388.399  Negative charged surface: 237.125  Volume: 334.875
  Hydrophobic surface: 467.833  Hydrophilic surface: 161.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03084116
PUBCHEM-ZINC03906715