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CHEMBLOCK-ZINC00109671

 MMsINC code: MMs00499158
Type: Ionized
Formula: C21H24NO3-
SMILES:   O=C(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1cc(ccc1)C
InChI:   InChI=1/C21H25NO3/c1-14-6-5-7-16(12-14)20(25)22-18(13-19(23)24)15-8-10-17(11-9-15)21(2,3)4/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.427 g/mol  logS: -5.93062  SlogP: 2.99912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992999  Sterimol/B1: 2.15992  Sterimol/B2: 3.01811  Sterimol/B3: 5.06282
  Sterimol/B4: 9.9533  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 617.08  Positive charged surface: 370.657  Negative charged surface: 246.423  Volume: 347.75
  Hydrophobic surface: 463.242  Hydrophilic surface: 153.838
 
 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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MMs00499157
CHEMBLOCK-ZINC00109671