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CHEMBRIDGE-ZINC01010608

 MMsINC code: MMs00651846
Type: Ionized
Formula: C22H19N2O5-
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C22H20N2O5/c25-19(23-15-6-4-5-14(11-15)22(28)29)13-9-10-17-18(12-13)21(27)24(20(17)26)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,23,25)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.403 g/mol  logS: -5.60571  SlogP: 2.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303017  Sterimol/B1: 2.41177  Sterimol/B2: 2.95363  Sterimol/B3: 3.98977
  Sterimol/B4: 6.51114  Sterimol/L: 21.0872 
 
 Surface and Volume Properties
  Accessible surface: 649.571  Positive charged surface: 364.802  Negative charged surface: 284.769  Volume: 358.375
  Hydrophobic surface: 451.901  Hydrophilic surface: 197.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00651845
CHEMBRIDGE-ZINC01010608