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CHEMBLOCK-ZINC03623693

 MMsINC code: MMs00538564
Type: Ionized
Formula: C21H24NO5-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1ccc(OCC)cc1)CC(=O)[O-]
InChI:   InChI=1/C21H25NO5/c1-3-13-27-18-9-5-15(6-10-18)19(14-20(23)24)22-21(25)16-7-11-17(12-8-16)26-4-2/h5-12,19H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,24)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.425 g/mol  logS: -4.39407  SlogP: 2.5807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653327  Sterimol/B1: 2.17035  Sterimol/B2: 3.67444  Sterimol/B3: 4.60533
  Sterimol/B4: 10.202  Sterimol/L: 19.5113 
 
 Surface and Volume Properties
  Accessible surface: 693.767  Positive charged surface: 433.931  Negative charged surface: 259.837  Volume: 366.125
  Hydrophobic surface: 515.287  Hydrophilic surface: 178.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00538563
CHEMBLOCK-ZINC03623693