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CHEMDIV-ZINC03624260

 MMsINC code: MMs00911689
Type: Ionized
Formula: C22H21N2O6-
SMILES:   O(C)c1cccc(C2NC(C3C2C(=O)N(C3=O)c2ccccc2)(CC)C(=O)[O-])c1O
InChI:   InChI=1/C22H22N2O6/c1-3-22(21(28)29)16-15(17(23-22)13-10-7-11-14(30-2)18(13)25)19(26)24(20(16)27)12-8-5-4-6-9-12/h4-11,15-17,23,25H,3H2,1-2H3,(H,28,29)/p-1/t15-,16-,17+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.418 g/mol  logS: -3.68747  SlogP: 0.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116161  Sterimol/B1: 2.23599  Sterimol/B2: 2.32937  Sterimol/B3: 5.42188
  Sterimol/B4: 10.9483  Sterimol/L: 15.7979 
 
 Surface and Volume Properties
  Accessible surface: 636.755  Positive charged surface: 384.72  Negative charged surface: 252.035  Volume: 369.375
  Hydrophobic surface: 464.268  Hydrophilic surface: 172.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00911688
CHEMDIV-ZINC03624260