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PUBCHEM-ZINC02504850

 MMsINC code: MMs02890143
Type: Ionized
Formula: C22H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)C)CC(=O)[O-]
InChI:   InChI=1/C22H25NO4/c1-14(2)11-15(12-21(24)25)23-22(26)27-13-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-10,14-15,20H,11-13H2,1-2H3,(H,23,26)(H,24,25)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -5.79027  SlogP: 3.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102909  Sterimol/B1: 2.00172  Sterimol/B2: 4.9868  Sterimol/B3: 6.17344
  Sterimol/B4: 8.02513  Sterimol/L: 17.209 
 
 Surface and Volume Properties
  Accessible surface: 648.809  Positive charged surface: 378.173  Negative charged surface: 262.157  Volume: 363.875
  Hydrophobic surface: 494.154  Hydrophilic surface: 154.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02890142
PUBCHEM-ZINC02504850