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CHEMBLOCK-ZINC03623691

 MMsINC code: MMs00538562
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9381 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: 0.0703489  Sterimol/B1: 2.21756  Sterimol/B2: 2.9109  Sterimol/B3: 5.21308
  Sterimol/B4: 9.58558  Sterimol/L: 20.4561 
 
 Surface and Volume Properties
  Accessible surface: 692.666  Positive charged surface: 430.421  Negative charged surface: 262.245  Volume: 366.25
  Hydrophobic surface: 518.058  Hydrophilic surface: 174.608
 
 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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MMs00538561
CHEMBLOCK-ZINC03623691