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PUBCHEM-ZINC02386113

 MMsINC code: MMs02886513
Type: Ionized
Formula: C22H24NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(C)(C)C)C(=O)[O-]
InChI:   InChI=1/C22H25NO4/c1-22(2,3)12-19(20(24)25)23-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -6.42357  SlogP: 3.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780675  Sterimol/B1: 2.25366  Sterimol/B2: 5.31534  Sterimol/B3: 6.0809
  Sterimol/B4: 6.49625  Sterimol/L: 16.6537 
 
 Surface and Volume Properties
  Accessible surface: 626.679  Positive charged surface: 355.115  Negative charged surface: 261.943  Volume: 363.5
  Hydrophobic surface: 466.144  Hydrophilic surface: 160.535
 
 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:


MMs02886512
PUBCHEM-ZINC02386113