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PUBCHEM-ZINC05328016

 MMsINC code: MMs03240615
Type: Neutral
Formula: C22H21NO6
SMILES:   OC(=O)CCC(=O)c1cc2c3cc(ccc3n(c2cc1)CC)C(=O)CCC(O)=O
InChI:   InChI=1/C22H21NO6/c1-2-23-17-5-3-13(19(24)7-9-21(26)27)11-15(17)16-12-14(4-6-18(16)23)20(25)8-10-22(28)29/h3-6,11-12H,2,7-10H2,1H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -3.87186  SlogP: 4.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012869  Sterimol/B1: 2.03311  Sterimol/B2: 2.57031  Sterimol/B3: 3.4218
  Sterimol/B4: 9.22792  Sterimol/L: 22.0047 
 
 Surface and Volume Properties
  Accessible surface: 675.645  Positive charged surface: 392.025  Negative charged surface: 271.967  Volume: 365.375
  Hydrophobic surface: 391.044  Hydrophilic surface: 284.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03240616
PUBCHEM-ZINC05328016