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CHEMBRIDGE-ZINC01050142

 MMsINC code: MMs00652944
Type: Ionized
Formula: C22H20NO4-
SMILES:   O=C(c1cc(ccc1NC(=O)C1CC=CCC1C(=O)[O-])C)c1ccccc1
InChI:   InChI=1/C22H21NO4/c1-14-11-12-19(18(13-14)20(24)15-7-3-2-4-8-15)23-21(25)16-9-5-6-10-17(16)22(26)27/h2-8,11-13,16-17H,9-10H2,1H3,(H,23,25)(H,26,27)/p-1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.405 g/mol  logS: -4.32145  SlogP: 2.49682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161089  Sterimol/B1: 4.09572  Sterimol/B2: 4.19023  Sterimol/B3: 4.24922
  Sterimol/B4: 7.36024  Sterimol/L: 13.7712 
 
 Surface and Volume Properties
  Accessible surface: 572.183  Positive charged surface: 339.295  Negative charged surface: 232.888  Volume: 349.75
  Hydrophobic surface: 450.19  Hydrophilic surface: 121.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00652943
CHEMBRIDGE-ZINC01050142