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CHEMBLOCK-ZINC04745761

 MMsINC code: MMs00576479
Type: Ionized
Formula: C22H20NO5-
SMILES:   O(C1CCCC1)c1ccc(cc1)C(N1C(=O)c2c(cccc2)C1=O)CC(=O)[O-]
InChI:   InChI=1/C22H21NO5/c24-20(25)13-19(23-21(26)17-7-3-4-8-18(17)22(23)27)14-9-11-16(12-10-14)28-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(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)=52.1381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.404 g/mol  logS: -4.84714  SlogP: 2.5808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103781  Sterimol/B1: 2.50823  Sterimol/B2: 3.6848  Sterimol/B3: 4.58912
  Sterimol/B4: 8.86173  Sterimol/L: 16.647 
 
 Surface and Volume Properties
  Accessible surface: 634.453  Positive charged surface: 368.839  Negative charged surface: 265.613  Volume: 352.75
  Hydrophobic surface: 493.054  Hydrophilic surface: 141.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00576478
CHEMBLOCK-ZINC04745761